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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/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/wb97xd Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -345.486797682; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -213.768332517; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -76.4180817126; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -559.267525846; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -772.997156072; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -635.651926870; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -482.840876599; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -559.201735176; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -849.441885929; Eh |
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