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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | /1Fe_R_F/E_h2o_h2o_iii 1Fe_H2o-HS-R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1142.17337586; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_o_iv/HS 1Fe_O-HS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.07273167; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_o_iv/LS 1Fe_O-LS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.08168883; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_o_v 1Fe_O5-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1140.84422132; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.72346612; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.72141950; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.49434884; Eh | ||||
5-May-2020 | /1Fe_R_F/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.50638864; Eh | ||||
5-May-2020 | /1Fe_R_F/E_o_h2o_iv 1Fe_H2O-O_IV-LS_R-F-b_3e-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 | -1141.08302255; Eh | ||||
5-May-2020 | /1Fe_R_F/E_o_h2o_v 1Fe_H2O-O_V-_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1140.84360819; Eh | ||||
5-May-2020 | /1Fe_R_F/E_o_oh_v 1Fe_O5othersite-LS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1140.42190001; Eh | ||||
5-May-2020 | /1Fe_R_F/E_oh_h2o_iii 1Fe_H2O_OH-HS_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.72210070; Eh | ||||
5-May-2020 | /1Fe_R_F/E_oh_h2o_iv 1Fe_H2O_OH-IV-LS_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.51013316; Eh | ||||
5-May-2020 | /1Fe_R_F/E_oh_o_v 1Fe_concerted-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1140.42122581; Eh | ||||
5-May-2020 | /1Fe_R_F/Eoh_oh 1Fe_OHOH-LS-axial_R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.07622609; Eh | ||||
25-Aug-2021 | 1g_conf_1 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1g_conf_11 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1g_conf_12 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1g_conf_2 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1g_conf_3 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - |