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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_h2o_iii 1Fe_H2o-III-HS-_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 | -1502.52654796; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_oh_iii/LS 1Fe_OH-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 | -1502.08146898; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_oh_iii/HS 1Fe_OH-HS-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 | -1502.07858861; 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_oh_h2o_iii 1Ni_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 | -1088.30699838; Eh | |||
 | 5-May-2020 | /1Ni/E_oh_h2o_iv 1Ni_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 | -1088.08827688; Eh | |||
 | 5-May-2020 | /1Ni/E_o_h2o_iv 1Ni_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 | -1087.65213058; 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 |
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