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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/m06 Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -345.362117462; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -559.031851955; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -213.658816439; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -76.4063652861; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -849.086753965; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -772.651353716; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D,P) | -482.618647754; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -711.835861501; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -635.405568359; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m06 TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D,P) | -558.966503009; Eh |
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