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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 TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D) | -559.385251153; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D) | -635.849715249; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D) | -773.237920180; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D) | -849.697623839; Eh | |||
 | 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 Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -345.619777232; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -213.845579936; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -559.471817386; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -76.4424827505; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -483.026040794; Eh |
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