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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/m062x TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -635.548922599; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m062x TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -772.848606717; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m062x TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -849.278233169; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/m062x TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31+G(D,P) | -711.975998603; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -712.244483121; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -773.142368894; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -635.799459011; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -696.697213463; Eh |
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