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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Aug-2021 | 1f_conf_22 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1f_conf_3 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1f_conf_4 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1f_conf_5 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1f_conf_7 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 26-Mar-2024 | 1Fe | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RB97D | DEF2TZVP DEF2TZVP/W06 | -13475.8442226; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_h2o_II/HS 1Fe_H2O-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1043.11552752; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_h2o_II/LS 1Fe_H2O-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1043.09612491; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_h2o_III 1Fe_H2O_III-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.93492492; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_o_iv/HS 1Fe_O-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.83795399; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_o_iv/LS 1Fe_O-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.85055122; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_o_v 1Fe_O5-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.61695947; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iii/HS 1Fe_OH-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.48669232; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iii/LS 1Fe_OH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.49001469; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.26246675; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.27525043; Eh | |||
 | 5-May-2020 | /1Fe/E_o_h2o_iv 1Fe_h2o_o-iv-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.84904309; Eh | |||
 | 5-May-2020 | /1Fe/E_o_h2o_V 1Fe_o_h2o-V | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.61491529; Eh | |||
 | 5-May-2020 | /1Fe/E_o_oh_v 1Fe_O_othersiteb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.17418752; Eh | |||
 | 5-May-2020 | /1Fe/E_oh_h2o_III 1Fe_oh_h2o-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1042.48413862; Eh |