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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jan-2017 | _1_Optimization_and_Frequencies_part1 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.14293477; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | D95(d); SDD | -5546.14716548; Eh | ||||
31-Jan-2017 | _2_Optimization_and_Frequencies_part5 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14718332; Eh | ||||
31-Jan-2017 | _1_Optimization_and_Frequencies_part2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14293477; Eh | ||||
31-Jan-2017 | DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -4259.64360060; Eh | ||||
31-Jan-2017 | _2_Stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14718331; Eh | ||||
31-Jan-2017 | _1_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | D95(d); SDD | -5546.14293495; 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 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1933.68759421; Eh |
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