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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Mar-2017 | fragsNb | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 29-Mar-2017 | Cs-Ta6_ | Serapian, Stefano | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 29-Mar-2017 | NR-fragsTa | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 29-Mar-2017 | fragsTa | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 19-Sep-2016 | /Nb6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1772.25485423; Eh | |||
 | 19-Sep-2016 | /Cs8_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.68759278; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83021916; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1792.83068817; Eh | |||
 | 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 |
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