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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_6311dp TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -559.529599126; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -636.028559868; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -773.442112923; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -849.937296783; Eh | ||||
24-Feb-2020 | /PaperStructures/Minima Benzaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -345.719632320; Eh | ||||
24-Feb-2020 | /PaperStructures/Minima Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.630034705; Eh | ||||
24-Feb-2020 | /PaperStructures/Minima NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -213.904198497; Eh | ||||
24-Feb-2020 | /PaperStructures/Minima Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4666514750; Eh |
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