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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/b3lyp_631d TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D) | -712.306612116; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -559.415969832; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -635.892122341; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -773.286673374; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -849.758235413; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -712.359752418; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -559.401079161; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -635.878115101; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -849.741018160; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -773.270091974; Eh |
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