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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 TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-31+G(D,P) | -848.625495459; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbepbe TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-31+G(D,P) | -772.242715371; Eh | ||||
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/wb97xd TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -712.094296777; 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/pbe1pbe TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31+G(D,P) | -635.123110708; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31+G(D,P) | -558.729441752; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31+G(D,P) | -848.717458367; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31+G(D,P) | -772.334853778; Eh |
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