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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | /1Co/E_oh_o_v/LS 1Co_concerted-axial_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 | -1062.79292081; Eh | ||||
5-May-2020 | /1Co/E_h2o_h2o_iii 1Co_H2O-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 | -1064.56646958; Eh | ||||
5-May-2020 | /1Co/E_oh_o_v/HS 1Co_concerted-axial_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 | -1062.75504466; Eh | ||||
5-May-2020 | /1Co/E_h2o_oh_iii/LS 1Co_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 | -1064.11459550; Eh | ||||
5-May-2020 | /2Fe/E_o_h2o_iv/LS 2Fe_Eo-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 | -1272.94919691; Eh | ||||
5-May-2020 | /2Fe/E_o_h2o_iv/HS 2Fe_Eo-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 | -1272.93623946; Eh | ||||
5-May-2020 | /4Fe/E_h2o_h2o_iii Fe-4-water-III-HS-restart | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1117.96101965; Eh | ||||
5-May-2020 | /5Fe/E_h2o_oh_IV 5Fe_h2o_oh-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 | -1191.11870836; Eh | ||||
5-May-2020 | /5Fe/E_h2o_O_IV 5Fe_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 | -1190.69653215; Eh | ||||
5-May-2020 | /5Fe/Eo5 5Fe_O5-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 | -1190.45952028; Eh |
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