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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_E_Cl/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1501.44178813; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/Eoh_oh 1Fe_OHOH-LS-axial_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1501.44142007; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_h2o_II/LS 1Fe_H2O-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 | -1043.09612491; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_h2o_II/HS 1Fe_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 | -1043.11552752; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_o_iv/LS 1Fe_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 | -1041.85055122; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_o_iv/HS 1Fe_O-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 | -1041.83795399; Eh | |||
 | 5-May-2020 | /1Fe/E_o_oh_v 1Fe_O_othersiteb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.17418752; Eh | |||
 | 5-May-2020 | /1Mn/E_h2o_oh_IV/HS 1MnIV_OH-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 | -1022.80662504; Eh | |||
 | 5-May-2020 | /1Mn/E_oh_h2o_iii 1Mn_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 | -1023.00930679; Eh | |||
 | 5-May-2020 | /1Mn/E_oh_h2o_iv 1Mn_h2o-OH-IV-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 | -1022.81044719; Eh |
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