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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/pbe1pbe Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -345.208859468; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -213.572593312; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -76.3575579942; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -558.796653857; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31+G(D,P) | -482.428607070; 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 | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/pbe1pbe TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31+G(D,P) | -711.507537035; Eh |
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