Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | _1_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5758.37361549; Eh | ||
 | _2_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5758.37876707; Eh | ||
 | _1_Optimization_and_incomplete_frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.11310567; Eh | ||
 | _1constrained_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE; TD-FC | - | -5758.39190876; Eh | ||
 | _2constrained_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE; TD-FC | - | -5758.33247866; Eh | ||
 | _1_def2TZVP_single_point_only | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5758.39933110; Eh | ||
 | _2_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE; TD-FC | - | -5758.40376150; Eh | ||
 | _1_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | - | -5758.39933109; Eh | ||
 | _1_Optimization_and_Frequencies_part4 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | - | -5546.14230805; Eh | ||
 | _1_Optimization_and_Frequencies_part5 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | - | -5546.12246115; Eh | ||
 | _1_Optimization_and_Frequencies_part6 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | - | -5546.14232257; Eh | ||
 | _2_Optimization_and_Frequencies_part4 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14636148; Eh | ||
 | _2_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14639114; Eh | ||
 | _1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.13533497; Eh | ||
 | _2_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14639183; Eh | ||
 | _1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.13344183; Eh | ||
 | _1_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.14232152; Eh | ||
 | _2_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14639114; Eh | ||
 | _1_Optimization_and_Frequencies_part8 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5546.14258599; Eh | ||
 | _1_Optimization_and_Frequencies_part7 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5546.14258597; Eh | ||
 | _2constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.07111349; Eh | ||
 | _1constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.13504912; Eh | ||
 | _2_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14716548; Eh | ||
 | _2_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.14260271; Eh | ||
 | _2_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14716548; Eh |
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