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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_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.68759421; Eh | ||||
19-Sep-2016 | /Nb6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1772.25485431; Eh | ||||
19-Sep-2016 | /Cs8_Ta6 TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1934.24463196; Eh | ||||
19-Sep-2016 | /Cs8_Ta6 TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1934.24463199; Eh | ||||
13-Oct-2016 | /Li8_Ta6 Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1832.63102730; Eh | ||||
19-Sep-2016 | /Cs8_Ta6 AO_contribution_analysis | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | - | ||||
19-Sep-2016 | /Cs4_Nb6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1852.75737142; Eh | ||||
19-Sep-2016 | /Cs4_Nb6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -1852.75750803; Eh | ||||
19-Sep-2016 | /Cs4_Nb6 TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1853.32427520; Eh | ||||
19-Sep-2016 | /Cs4_Nb6 TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1853.32427518; Eh |
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