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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Sep-2016 | /Cs8_Nb6 TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1933.83413084; Eh | |||
 | 19-Sep-2016 | /Cs1_Nb6 TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1792.92444685; Eh | |||
 | 19-Sep-2016 | /Cs1_Nb6 TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1792.92444681; Eh | |||
 | 13-Oct-2016 | /Rb8_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1965.24011524; Eh | |||
 | 19-Sep-2016 | /Cs4_Nb6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1852.75750804; Eh | |||
 | 19-Sep-2016 | /Cs1_Nb6 AO_contribution_analysis | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | - | |||
 | 13-Oct-2016 | /Na8_Ta6 AO_contribution_analysis | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | - | |||
 | 19-Sep-2016 | /Cs8_Nb6 AO_contribution_analysis | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | - | |||
 | 19-Sep-2016 | /Cs1_Ta6 Optimization_and_Frequencies_part_2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83068570; Eh | |||
 | 19-Sep-2016 | /Cs4_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1853.20431191; Eh |
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