Browsing by Author Fondevila, Adiran J. De Aguirre
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2020 | fac_6coord_NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.71806614; Eh | ||||
30-Sep-2020 | fac_6coord_SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.69777483; Eh | ||||
30-Sep-2020 | fac_6coord_SCN-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.68812898; Eh | ||||
30-Sep-2020 | fac_6coord_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.70039811; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.61774474; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.62976624; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.63704599; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)2-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.42483131; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.41250925; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)2-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.42367459; Eh | ||||
30-Sep-2020 | Fe(Lcyc)-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1211.81381126; Eh | ||||
30-Sep-2020 | Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1211.84450082; Eh | ||||
30-Sep-2020 | Fe(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1211.84446304; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.63949228; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.62582785; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.64177602; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)2-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.40562609; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.39184536; Eh | ||||
30-Sep-2020 | Fe(Lopen)(MeCN)2-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.40771264; Eh | ||||
30-Sep-2020 | Fe(NCS)(SBPy3)-quintet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1663.21738438; Eh |