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Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
_2constrained_Optimization_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.56491192; Eh | |||
_1constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.56047682; Eh | |||
_2_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.60879801; 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 | - | -1298.49164836; Eh | |||
_2_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1298.49825930; Eh | |||
_1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1298.49164834; Eh | |||
_1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.57414990; Eh | |||
_2_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | - | -1568.58267882; Eh | |||
_1_Optimization_and_incomplete_frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.11310567; Eh | |||
_2_Optimization_and_Frequencies_part4 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14636148; Eh | |||
_2_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14639183; Eh | |||
_2_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14639114; 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_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14716548; Eh | |||
_1_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14293495; Eh | |||
_1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14293477; Eh | |||
_2_Optimization_and_Frequencies_part4 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -5546.14718331; Eh | |||
Optimization_and_Frequencies_part_1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -4259.64360019; Eh | |||
Optimization_and_Frequencies_part_2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | RPBE1PBE | D95(d); SDD | -4259.64360059; Eh |
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