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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/dlpno_ccpVDZ TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -555.71782531; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -76.03364317; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.56067849; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.96389988; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.40774665; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.88351925; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.90281541; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.06414793; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum TS2N | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -768.26204356; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum TS2W | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -631.92637166; Eh |
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