jagau_2018
==========

T\.\-C\. Jagau, "Coupled\-cluster treatment of molecular strong\-field ionization", J\. Chem\. Phys\. 148, 204102 \(2018\)

`Source record <https://github.com/LupoLab/optmat/blob/main/src/optmat/data/sources/jagau_2018.toml>`__ · :doc:`Catalogue </the-data/sources>` · :doc:`Review register </register>`

DOI: `10\.1063/1\.5028179 <https://doi.org/10.1063/1.5028179>`__

**Source kind:** theory

**Recorded technique:** Static\-field \(Stark\) resonances of molecules from Gaussian basis sets whose diffuse functions have complex\-scaled exponents \('complex basis functions', an approximation to exterior complex scaling\), with Hartree\-Fock \(HF\) and coupled cluster with singles and doubles \(CCSD; full CI for the two\-electron He and H2\), in a development version of Q\-Chem 5\.0 \(pp\. 2\-3\)\. The ground state in the field becomes a resonance of complex energy; Gamma, its imaginary part times \-2, is the ionisation rate of the molecule \(all electrons, fixed nuclei at the structures of Table S1\)\. The field\-free energy's spurious imaginary part is removed \(Eq\. \(2\)\), and Gamma is taken at the scaling angle where the energy is stationary \(typically 10\-25 degrees\)\. Bases\: cc\-pVQZ plus the diffuse functions of aug\-cc\-pVQZ and even\-tempered s, p, d, f shells \(Table S1\), 188 \(H2\) to 312 \(CH4\) functions\. 1s orbitals are frozen in the correlated calculations of CO, CH4 and O2 \(the captions of Tables S6, S8, S9, S10\)\.

**Materials in structured entries:** CH4, CO, H2, O2

**Dataset quantities:** ionization\_rate

**Contents:** 54 datasets; 0 formulas.

Curation notes
--------------

Main text pp\. 1\-10 \(J\. Chem\. Phys\. 148, 204102\); supplementary material \(supplement\_01\) pp\. 1\-16, which gives 'numerical results corresponding to Figs\. 1\-6' \(p\. 10 of the article\)\. Identity checked against the article's first page and the supplement's title \(2026\-09\-29\)\: single author Thomas\-C\. Jagau\.

EXTRACTED \(tools/extract/jagau\_2018\.py\), the rates Gamma \(au\) against F \(au\)\: \- Table S3 \(SM p\. 4, tbl\_f34ab4e8be6f\)\: H2 at R\(HH\) = 0\.74 A \(Table S1\), field parallel \(0 deg\) and perpendicular \(90 deg\), full CI and HF in the standard basis aug\-cc\-pVQZ\+3s3p3d3f\. The two other bases and 'Ref\. 4' \(explicitly correlated rates of the literature, reproduced\) are not taken\. \- Table S6 \(SM p\. 7, tbl\_aef780ef04ac\)\: CO at R\(CO\) = 1\.128 A, HF and CCSD at 13 angles phi and F = 0\.06 and 0\.09\. phi = 0 deg is 'the field pointing from C to O'; majety\_2015's CO angle 0 deg is the field from O to C, so phi = 180 deg \- theta\(Majety\)\. \- Table S8 \(SM p\. 9, tbl\_b453fabca2b8\)\: CH4 at R\(CH\) = 1\.087 A, HF and CCSD in three orientations\: 'A \- along a CH bond towards the hydrogen atom', 'B \- along a CH bond towards the carbon atom', 'C \- bisecting the angle between two CH bonds'\. \- Table S9 \(SM p\. 10, tbl\_13bba2b740f3\)\: O2 \(triplet ground state\) at R\(OO\) = 1\.210 A, HF and CCSD, parallel and perpendicular, F = 0\.04 to 0\.16\. \- Table S10 \(SM p\. 10, tbl\_9352914b0c27\)\: O2 at phi = 0, 15, 30, 40, 45, 50, 60, 75, 90 deg and F = 0\.06 and 0\.10; its 0 and 90 deg rows repeat Table S9's and are taken from Table S9 only\. Every rate cell was checked against the table images \(2026\-09\-29\)\. A dash \(no resonance found at that level\) is not a value\.

NOT EXTRACTED\: Table S1 \(structures and bases; quoted above\); Table S2 \(He, the calibration of the method\: complex basis functions overestimate the explicitly complex\-scaled rates by about 5 % at F = 0\.14 to 0\.45, p\. 4 of the article, and by more at lower fields\: 0\.000013 against 0\.000032 at F = 0\.12\); Tables S4, S5 \(H2 against the bond length\); Table S7 \(H2O, not an optmat gas\); Tables S11 onward \(moments of the charge distribution\); the Stark shifts\.

RELIABILITY, as the paper states it \(p\. 4\)\: 'reliable calculations in a complex\-scaled basis require somewhat larger Gamma values of at least ~1e\-5 a\.u\.'; 'In the low\-field limit, \.\.\. Gamma itself becomes very small and its dependence on the scaling angle theta masks the effect of the field\.' Hence the excluded rows\: O2's CCSD rate at F = 0\.04 \(0\.000007\), below 1e\-5; and CH4 at F = 0\.04 in all orientations, whose rates \(0\.000042 to 0\.000122\) rise to F = 0\.06 by a factor 7 to 14 where a tunnelling rate of CH4 rises by some 400 \(computed 2026\-09\-29 with the rate of TC\-698\)\: the low\-field limit the paper describes, not a rate\.

COMPARISONS the paper prints\: H2 parallel at R = 0\.74 A agrees with explicitly correlated rates within 3 % at F = 0\.06\-0\.14 \(p\. 5; Table S3's 'Ref\. 4'\)\. CO against haCC\(6\) of majety\_2015\: 'At F = 0\.06 a\.u\., \.\.\. haCC\(6\) yields Gamma values that are consistently larger \(4\-8\.10\-4 a\.u\., 7 %\-15 %\)\. At F = 0\.09 a\.u\., CCSD and haCC\(6\) agree very well \(1\.10\-4 a\.u\., 2 %\-3 %\) when the electron leaves toward the O atom \(180 deg\), but the deviation grows up to 0\.002 a\.u\. \(16 %\) at 0 deg' \(p\. 6\); the printed '4\-8\.10\-4' does not fit the tables \(majety\_2015's rates at F = 0\.06 are 1\.54e\-4 to 7\.51e\-4, so 7\-15 % of them is 1e\-5 to 1e\-4\) and is read as a misprint of 10\-5\. The \(T\) correction raises CO's Gamma by about 20 % at F = 0\.06 \(p\. 6\)\. O2\: 'HF underestimates Gamma by a factor 3\-20 at F = 0\.06'; CCSD gives Gamma\_par/Gamma\_perp = 1\.2\-1\.5 at all fields \(p\. 7\)\. CH4\: HF is low by a factor of about 2 at F = 0\.06 and by 10\-20 % at 0\.12 \(p\. 9\)\. Ionisation energies from EOM\-IP\-CCSD, field\-free\: CO 14\.23 eV, O2 12\.37 eV, CH4 14\.43 eV \(pp\. 6\-9\)\.

**Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets
--------

jagau\_2018/tableS3\_fci\_H2\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS3_fci_H2_0deg",
     "material": "H2",
     "file": "H2/jagau_2018__tableS3_fci_H2_0deg.csv",
     "table": "tbl_f34ab4e8be6f",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "full CI/aug-cc-pVQZ+3s3p3d3f, complex basis functions",
       "angle_deg": 0
     }
   }

Table S3 \(SM p\. 4\), column Gamma, full CI\: H2 at R\(HH\) = 0\.74 A, parallel \(the standard basis\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS3\_hf\_H2\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS3_hf_H2_0deg",
     "material": "H2",
     "file": "H2/jagau_2018__tableS3_hf_H2_0deg.csv",
     "table": "tbl_f34ab4e8be6f",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 0
     }
   }

Table S3 \(SM p\. 4\), column Gamma, HF\: H2 at R\(HH\) = 0\.74 A, parallel \(the standard basis\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS3\_fci\_H2\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS3_fci_H2_90deg",
     "material": "H2",
     "file": "H2/jagau_2018__tableS3_fci_H2_90deg.csv",
     "table": "tbl_f34ab4e8be6f",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "full CI/aug-cc-pVQZ+3s3p3d3f, complex basis functions",
       "angle_deg": 90
     }
   }

Table S3 \(SM p\. 4\), column Gamma, full CI\: H2 at R\(HH\) = 0\.74 A, perpendicular \(the standard basis\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS3\_hf\_H2\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS3_hf_H2_90deg",
     "material": "H2",
     "file": "H2/jagau_2018__tableS3_hf_H2_90deg.csv",
     "table": "tbl_f34ab4e8be6f",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 90
     }
   }

Table S3 \(SM p\. 4\), column Gamma, HF\: H2 at R\(HH\) = 0\.74 A, perpendicular \(the standard basis\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_0deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_0deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 0
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 0 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_0deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_0deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 0
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 0 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_15deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_15deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_15deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 15
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 15 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_15deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_15deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_15deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 15
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 15 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_30deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_30deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_30deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 30
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 30 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_30deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_30deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_30deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 30
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 30 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_45deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_45deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_45deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 45
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 45 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_45deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_45deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_45deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 45
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 45 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_60deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_60deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_60deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 60
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 60 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_60deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_60deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_60deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 60
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 60 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_75deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_75deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_75deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 75
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 75 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_75deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_75deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_75deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 75
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 75 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_90deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_90deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 90
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 90 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_90deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_90deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 90
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 90 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_105deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_105deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_105deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 105
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 105 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_105deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_105deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_105deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 105
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 105 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_120deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_120deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_120deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 120
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 120 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_120deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_120deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_120deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 120
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 120 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_135deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_135deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_135deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 135
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 135 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_135deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_135deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_135deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 135
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 135 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_150deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_150deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_150deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 150
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 150 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_150deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_150deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_150deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 150
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 150 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_165deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_165deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_165deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 165
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 165 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_165deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_165deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_165deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 165
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 165 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_hf\_CO\_180deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_hf_CO_180deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_hf_CO_180deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 180
     }
   }

Table S6 \(SM p\. 7\), column Gamma, HF\: CO, phi = 180 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS6\_ccsd\_CO\_180deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS6_ccsd_CO_180deg",
     "material": "CO",
     "file": "CO/jagau_2018__tableS6_ccsd_CO_180deg.csv",
     "table": "tbl_aef780ef04ac",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 180
     }
   }

Table S6 \(SM p\. 7\), column Gamma, CCSD\: CO, phi = 180 deg between the axis and the field \(0 deg\: the field from C to O, majety\_2015's 180 deg\); the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.09\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_hf\_CH4\_A
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_hf_CH4_A",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_hf_CH4_A.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "orientation": "A: along a CH bond, towards the hydrogen atom"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, HF\: CH4, orientation A\: along a CH bond, towards the hydrogen atom; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_ccsd\_CH4\_A
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_ccsd_CH4_A",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_ccsd_CH4_A.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "orientation": "A: along a CH bond, towards the hydrogen atom"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, CCSD\: CH4, orientation A\: along a CH bond, towards the hydrogen atom; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_hf\_CH4\_B
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_hf_CH4_B",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_hf_CH4_B.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "orientation": "B: along a CH bond, towards the carbon atom"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, HF\: CH4, orientation B\: along a CH bond, towards the carbon atom; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_ccsd\_CH4\_B
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_ccsd_CH4_B",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_ccsd_CH4_B.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "orientation": "B: along a CH bond, towards the carbon atom"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, CCSD\: CH4, orientation B\: along a CH bond, towards the carbon atom; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_hf\_CH4\_C
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_hf_CH4_C",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_hf_CH4_C.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "orientation": "C: bisecting the angle between two CH bonds"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, HF\: CH4, orientation C\: bisecting the angle between two CH bonds; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS8\_ccsd\_CH4\_C
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS8_ccsd_CH4_C",
     "material": "CH4",
     "file": "CH4/jagau_2018__tableS8_ccsd_CH4_C.csv",
     "table": "tbl_b453fabca2b8",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "excluded_rows": {
       "0.04": "the low-field limit of the method (p. 4 of the article): the rate rises to F = 0.06 by a factor 7 to 14 where a tunnelling rate rises by some 400; not a rate"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "orientation": "C: bisecting the angle between two CH bonds"
     }
   }

Table S8 \(SM p\. 9\), column Gamma, CCSD\: CH4, orientation C\: bisecting the angle between two CH bonds; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS9\_ccsd\_O2\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS9_ccsd_O2_0deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS9_ccsd_O2_0deg.csv",
     "table": "tbl_13bba2b740f3",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "excluded_rows": {
       "0.04": "0.000007: below the ~1e-5 a.u. the method needs (p. 4 of the article)"
     },
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 0
     }
   }

Table S9 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 0 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.04, 0\.06, 0\.08, 0\.10, 0\.12, 0\.14, 0\.16\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS9\_hf\_O2\_0deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS9_hf_O2_0deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS9_hf_O2_0deg.csv",
     "table": "tbl_13bba2b740f3",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 0
     }
   }

Table S9 \(SM p\. 10\), column Gamma, HF\: O2, phi = 0 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14, 0\.16\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS9\_hf\_O2\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS9_hf_O2_90deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS9_hf_O2_90deg.csv",
     "table": "tbl_13bba2b740f3",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 90
     }
   }

Table S9 \(SM p\. 10\), column Gamma, HF\: O2, phi = 90 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14, 0\.16\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS9\_ccsd\_O2\_90deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS9_ccsd_O2_90deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS9_ccsd_O2_90deg.csv",
     "table": "tbl_13bba2b740f3",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 90
     }
   }

Table S9 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 90 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.08, 0\.10, 0\.12, 0\.14, 0\.16\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_15deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_15deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_15deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 15
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 15 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_15deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_15deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_15deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 15
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 15 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_30deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_30deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_30deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 30
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 30 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_30deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_30deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_30deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 30
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 30 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_40deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_40deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_40deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 40
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 40 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_40deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_40deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_40deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 40
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 40 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_45deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_45deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_45deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 45
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 45 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_45deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_45deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_45deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 45
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 45 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_50deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_50deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_50deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 50
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 50 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_50deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_50deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_50deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 50
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 50 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_60deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_60deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_60deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 60
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 60 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_60deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_60deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_60deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 60
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 60 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_hf\_O2\_75deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_hf_O2_75deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_hf_O2_75deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "check",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "HF/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f",
       "angle_deg": 75
     }
   }

Table S10 \(SM p\. 10\), column Gamma, HF\: O2, phi = 75 deg between the axis and the field; without electron correlation\: a step of the paper's study, not a reference\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

jagau\_2018/tableS10\_ccsd\_O2\_75deg
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "tableS10_ccsd_O2_75deg",
     "material": "O2",
     "file": "O2/jagau_2018__tableS10_ccsd_O2_75deg.csv",
     "table": "tbl_9352914b0c27",
     "quantity": "ionization_rate",
     "unit": "au",
     "abscissa": "field",
     "abscissa_unit": "au",
     "use": "primary",
     "parameters": {
       "wavelength_nm": Infinity,
       "polarization": "static",
       "method": "CCSD/cc-pVQZ+complex-scaled aug-cc-pVQZ+3s3p3d3f, 1s frozen",
       "angle_deg": 75
     }
   }

Table S10 \(SM p\. 10\), column Gamma, CCSD\: O2, phi = 75 deg between the axis and the field; the correlated rate\: a reference of the molecule's static rate\. Rate of the molecule \(all electrons, fixed nuclei\), au, against F in au\: 0\.06, 0\.10\. No uncertainty is stated; see the record's notes for the method's reliability\.

Formulas
--------

No formulas are recorded.

Corrections
-----------

No dataset errata are recorded in this source record.

Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register </register>` for the checks and decisions.