Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | i8_NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1703.08666305; Eh | ||
 | i8_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1703.07622018; Eh | ||
 | i7-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.69852406; Eh | ||
 | i7-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.72035544; Eh | ||
 | mer_6coord_NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.70047651; Eh | ||
 | mer_6coord_NCS-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.69420615; Eh | ||
 | mer_6coord_NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.71086294; Eh | ||
 | i7_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.71302084; Eh | ||
 | mer_6coord_SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.68203831; Eh | ||
 | mer_6coord_SCN-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.68036667; Eh | ||
 | mer_6coord_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1891.69551597; Eh | ||
 | NCS | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-31+G(D) GENECP | -491.204410334; Eh | ||
 | TD_fac-6coord-NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7899269; Eh | ||
 | TD_fac-6coord-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1890.7683658; Eh | ||
 | TD_NCMe-NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9299729; Eh | ||
 | TD_NCMe-SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9079422; Eh | ||
 | TD_NCS-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9302884; Eh | ||
 | TD_SCN-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9064366; Eh | ||
 | TD_NCMe-NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.934529; Eh | ||
 | TD_NCMe-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9184696; Eh | ||
 | TD_NCS-NCMe-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9363089; Eh | ||
 | TD_SCN-NCMe-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9182052; Eh | ||
 | TD_i8_NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2187178; Eh | ||
 | TD_i8_SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2012483; Eh | ||
 | TD_i8_NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2319368; Eh |
Results 51-75 of 83 (Search time: 0.003 seconds).
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Method
- 61 UB3LYP
- 18 TD-FC
- 18 UCAM-B3LYP
- 4 RB3LYP
Stoichiometry
Program name
- 83 Gaussian
Calculation type
Institution