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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 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/Profiles/M062X/TS TS1WW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -712.231357681; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -483.158752526; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.88299178; Eh |
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