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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /2Fe/E_h2o_h2o_iii 2Fe_H2O-III-HS-f_3e-1-f_6e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1274.02998504; 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 | |||
 | 5-May-2020 | /2Fe/Eoh_oh/LS 2Fe_Eoh-oh-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 | -1272.94166821; Eh | |||
 | 5-May-2020 | /2Fe/Eoh_oh/HS 2Fe_Eoh-oh-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 | -1272.91783503; Eh | |||
 | 5-May-2020 | /5Fe/E_h2o_ohIII/HS 5Fe_h2o_oh-III-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 | -1191.33526317; Eh | |||
 | 5-May-2020 | /5Fe/E_h2o_ohIII/LS 5Fe_h2o_oh-III-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 | -1191.33851674; Eh | |||
 | 5-May-2020 | /5Fe/Eo5_concerted 5Fe_O5-concerted-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 | -1190.04134031; Eh | |||
 | 5-May-2020 | /5Fe/E_waterIII 5Fe_water-III-HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.78064759; Eh | |||
 | 5-May-2020 | /5Fe/EohIV 5Fe_OH_IV-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 | -1191.11982583; Eh |
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