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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2020 | Mossbauer-Fe(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34463211; 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 | ||||
30-Sep-2020 | TD_i8_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2164495; Eh |
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