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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 TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.84336838; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.34689893; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.40864925; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution Benzaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.56316563; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -708.01674893; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.96683013; 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 | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.90559335; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/solution Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.06452542; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum Benzaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.54771577; Eh |
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