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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Oct-2016 | /Li8_Ta6 Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1832.63102730; Eh | ||||
13-Oct-2016 | /K8_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1999.02909052; Eh | ||||
13-Oct-2016 | /K8_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1999.02908891; Eh | ||||
19-Sep-2016 | /Cs8_Nb6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.24140453; Eh | ||||
13-Oct-2016 | /Rb8_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1965.24011524; Eh | ||||
19-Sep-2016 | /Cs1_Nb6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.38294470; Eh | ||||
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 | /Cs1_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83068817; Eh | ||||
19-Sep-2016 | /Cs8_Nb6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.24140606; Eh | ||||
13-Oct-2016 | /Na8_Ta6 Optimization_(with_erroneous_frequency_calculation) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -3070.00186719; Eh |
Results 11-20 of 27 (Search time: 0.002 seconds).