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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2017 | Optimization_and_Frequencies_part_2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -4259.64360059; Eh | ||||
31-Jan-2017 | Optimization_and_Frequencies_part_1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -4259.64360019; Eh | ||||
19-Sep-2016 | /Ta6 DFT_Stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1772.70264428; Eh | ||||
31-Jan-2017 | TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -4757.92369417; Eh | ||||
31-Jan-2017 | TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -4757.92369416; Eh | ||||
19-Sep-2016 | /Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1772.70264434; Eh | ||||
19-Sep-2016 | /Cs4_Ta6 TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1853.73799692; Eh | ||||
19-Sep-2016 | /Cs4_Ta6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1853.20431191; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part4 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.14636148; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part3 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.14639183; Eh |
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