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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2017 | _1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1298.49164836; Eh | ||||
31-Jan-2017 | _2_Stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1298.49825930; Eh | ||||
31-Jan-2017 | _1_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1298.49164834; Eh | ||||
31-Jan-2017 | _1_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -5758.37361549; Eh | ||||
31-Jan-2017 | _2_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -5758.37876707; Eh | ||||
31-Jan-2017 | _1_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1568.91473752; Eh | ||||
31-Jan-2017 | _2_def2TZVP_singlepoint | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1568.92284953; Eh | ||||
31-Jan-2017 | _1_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1298.76768272; Eh | ||||
31-Jan-2017 | _2_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1298.77397156; Eh | ||||
31-Jan-2017 | _1_Optimization_and_incomplete_frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.11310567; Eh |
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