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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-31+G(D,P) | -635.069918754; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-31+G(D,P) | -558.675691897; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-31+G(D,P) | -711.453665492; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) | -345.186275250; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) | -558.729797438; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) | -213.533783939; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) | -482.367450678; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) | -76.3569875082; Eh |
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