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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Oct-2018 | b_TD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+g(d) | -1399.63366634; Eh | |||
 | 15-Oct-2018 | a_TD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+g(d) | -1399.62671334; Eh | |||
 | 30-Sep-2020 | TD_SCN-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9064366; Eh | |||
 | 30-Sep-2020 | TD_NCMe-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9184696; Eh | |||
 | 30-Sep-2020 | TD_SCN-NCMe-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9182052; Eh | |||
 | 30-Sep-2020 | TD_NCS-NCMe-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9363089; Eh | |||
 | 30-Sep-2020 | TD_NCMe-NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.934529; Eh | |||
 | 30-Sep-2020 | TD_mer-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 | -1890.7806801; Eh | |||
 | 30-Sep-2020 | TD_i8_NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2187178; Eh | |||
 | 30-Sep-2020 | TD_i8_SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2012483; Eh |
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