Browsing by Author Craig, Michael
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_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_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_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_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 | ||||
5-May-2020 | /1Co/E_h2o_oh_iv/LS 1CoIV_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 | -1063.88900916; Eh | ||||
5-May-2020 | /1Co/E_o_h2o_iv 1Co_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 | -1063.44703128; Eh | ||||
5-May-2020 | /1Co/E_o_h2o_v 1Co_h2o_o-V-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 | -1063.22272272; 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/E_o_oh_v/LS 1Co_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 | -1062.78637319; Eh | ||||
5-May-2020 | /1Co/E_oh_h2o_iii 1Co_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 | -1064.11472477; Eh | ||||
5-May-2020 | /1Co/E_oh_h2o_iv 1Co_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 | -1063.88586208; 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_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/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 | /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 | /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_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_III 1Fe_H2O_III-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 | -1042.93492492; 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 |