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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_631dp Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -483.026040794; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -345.612338620; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -213.840032325; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -76.4410790803; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -559.458656958; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631dp_PCM Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -483.013286187; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -345.690848921; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -213.888435485; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -76.4666576560; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_6311dp Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -559.584580724; Eh |
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