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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.05656923; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.94627653; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.88700538; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution TS2N | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -768.29433092; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution TS2W | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -631.96868378; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.39929944; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -844.45178722; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2N | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -768.35092914; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2W | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -632.02664212; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -708.11086764; Eh |
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