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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /3Fe/E_o_h2o_v 3Fe_O5-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 | -1271.49228288; 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_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_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_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_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 | |||
 | 5-May-2020 | /1Ni/E_h2o_h2o_ii 1Ni_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 | -1088.95821206; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_oh_iv/LS 1NiIV_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 | -1088.08662983; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_iv/LS 1Ni_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 | -1087.65170490; Eh |
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