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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 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 | /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 | |||
 | 13-Oct-2016 | /Li8_Ta6 Optimization_before_refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -650.984854210; Eh | |||
 | 13-Oct-2016 | /K8_Ta6 def2TZVP_(no_TD-DFT) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -6571.08099584; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 TD-DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1793.33940168; Eh | |||
 | 13-Oct-2016 | /Li8_Ta6 def2TZVP_(no_TD-DFT)_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1833.15892388; Eh |
Results 21-30 of 61 (Search time: 0.001 seconds).