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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2017 | _2_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1568.94461256; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1568.57414990; Eh | ||||
31-Jan-2017 | _2constrained_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1568.90247784; Eh | ||||
31-Jan-2017 | _2constrained_Optimization_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1568.56491192; Eh | ||||
31-Jan-2017 | _1constrained_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1568.89840410; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1568.58267882; Eh | ||||
31-Jan-2017 | _1constrained_Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1568.56047682; Eh | ||||
31-Jan-2017 | _1_TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1568.94098020; Eh | ||||
31-Jan-2017 | _1_Stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1568.60524371; Eh | ||||
31-Jan-2017 | _2_Stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1568.60879801; Eh |
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