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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 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 | ||||
31-Jan-2017 | _1-2_transition_state_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1568.60218870; Eh | ||||
19-Sep-2016 | /Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1772.70263652; Eh | ||||
19-Sep-2016 | /Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1772.70264434; Eh | ||||
19-Sep-2016 | /Cs8_Ta6 Optimization_and_Frequencies_part_2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.68759276; Eh | ||||
19-Sep-2016 | /Nb6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1772.25484359; Eh | ||||
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 | ||||
13-Oct-2016 | /Li8_Ta6 Optimization | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1832.63102730; Eh |
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