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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_o_oh_v/LS 1Ni_OHO-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 | -1086.97738287; Eh | |||
 | 5-May-2020 | /1Ni/E_o_oh_v/HS 1Ni_OHO-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 | -1086.91953766; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_v 1Ni_O5-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 | -1087.40834632; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_h2o_ii 1Co_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 | -1064.73977022; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_o_iv/LS 1Co_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 | -1063.44169304; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_o_iv/HS 1Co_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 | -1063.40626300; Eh | |||
 | 5-May-2020 | /1Co/E_o_oh_v/HS 1Co_OHO-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 | -1062.75742351; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/LS 1Co_OHOH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.45042712; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/HS 1Co_OHOH-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.41044813; Eh | |||
 | 5-May-2020 | /5Fe/Eoh_oh 5Fe_OH_OH-IV-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 | -1190.69409090; Eh |
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