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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /5Fe/E_water 5Fe_water | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.97128468; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_h2o_ii 1Fe_H2o-HS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1247.62621276; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_oh_o_v 1Fe_concerted-axial_E-NO2_rightmult | Craig, Michael | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1245.69385307; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.99345433; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.35498848; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/Eoh_oh/LS 1Fe_OHOH-LS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.35394528; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/Eoh_oh/HS 1Fe_OHOH-HS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.27071030; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iv/HS 2FeIV_Eoh-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 | -1273.35997806; Eh | |||
 | 5-May-2020 | /2Fe/E_o_oh_v 2Fe_Eo5-conc_rerun | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.29266690; Eh | |||
 | 5-May-2020 | /2Fe/E_h2o_h2o_ii 2Fe_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 | -1274.21674651; Eh |
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