jagau_2018#
T.-C. Jagau, “Coupled-cluster treatment of molecular strong-field ionization”, J. Chem. Phys. 148, 204102 (2018)
Source record · Catalogue · Review register
DOI: 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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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 review register for the checks and decisions.