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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /1Ni/E_h2o_oh_iii/HS 1Ni_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 | -1088.28190419; Eh | |||
 | 5-May-2020 | /1Ni/E_oh_o_v/HS 1Ni_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 | -1086.92219165; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_iv/HS 1Ni_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 | -1087.61319044; Eh | |||
 | 5-May-2020 | /1Ni/E_oh_o_v/LS 1Ni_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 | -1086.97723915; Eh | |||
 | 5-May-2020 | /1Ni/Eoh_oh/HS 1Ni_OHOH-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 | -1087.58760123; Eh | |||
 | 5-May-2020 | /1Ni/Eoh_oh/LS 1Ni_OHOH-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 | -1087.64975399; 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/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_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 |
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