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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2020 | TD_mer-6coord-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7622458; Eh | ||||
30-Sep-2020 | TD_i7_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7719295; Eh | ||||
30-Sep-2020 | TD_i7-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7856026; Eh | ||||
30-Sep-2020 | TD_fac-6coord-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7683658; Eh | ||||
30-Sep-2020 | TD_NCMe-SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9079422; Eh | ||||
30-Sep-2020 | TD_NCMe-NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9299729; Eh | ||||
30-Sep-2020 | TD_NCS-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9302884; Eh | ||||
30-Sep-2020 | TD_fac-6coord-NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7899269; Eh |
Results 11-18 of 18 (Search time: 0.001 seconds).