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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | /Li8_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | - | -650.984854209; 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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