Browsing by Author Serapian, Stefano
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Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
_1-2_transition_state_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | - | -1568.60225803; Eh | |||
_1-2_transition_state_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.60218870; Eh | |||
_1_def2TZVP_single_point_only | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5758.39933110; Eh | |||
_1_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.91473752; Eh | |||
_1_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5758.37361549; Eh | |||
_1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.60524371; Eh | |||
_1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.57414990; Eh | |||
_1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1298.49164836; Eh | |||
_1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14293477; Eh | |||
_1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.13533497; Eh | |||
_1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14293477; Eh | |||
_1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.13344183; Eh | |||
_1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1298.49164834; Eh | |||
_1_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14293495; Eh | |||
_1_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | - | D95(d); SDD | -5546.14232152; 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 | |||
_1_Optimization_and_Frequencies_part7 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5546.14258597; Eh | |||
_1_Optimization_and_Frequencies_part8 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -5546.14258599; Eh |