Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | /PaperStructures/Solvation/dlpno/vacuum Benzaldehyde | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.54771577; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum NButylamine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.39929944; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum Water | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.05656923; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum Hemiaminal | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.94627653; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum Imine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.88700538; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum TS2 | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.84336838; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum TS2W | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -631.92637166; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum TS2N | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -768.26204356; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum TS2NW | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.34689893; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/vacuum TS2WW | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -708.01674893; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution Benzaldehyde | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.56316563; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution NButylamine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.40864925; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution Water | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.06452542; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution Hemiaminal | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.96683013; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution Imine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.90559335; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution TS2 | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.88299178; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution TS2W | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -631.96868378; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution TS2N | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -768.29433092; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution TS2NW | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.38279152; Eh | ||
![]() | /PaperStructures/Solvation/dlpno/solution TS2WW | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -708.04932270; Eh | ||
![]() | /SupportingStructures/Benchmark/dlpno_ccpVDZ Benzanaldehyde | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -343.47338724; Eh | ||
![]() | /SupportingStructures/Benchmark/dlpno_ccpVDZ NButylamine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -212.34521978; Eh | ||
![]() | /SupportingStructures/Benchmark/dlpno_ccpVDZ Water | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -76.03364317; Eh | ||
![]() | /SupportingStructures/Benchmark/dlpno_ccpVDZ Hemiaminal | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -555.81679108; Eh | ||
![]() | /SupportingStructures/Benchmark/dlpno_ccpVDZ Imine | Pérez Soto, Raúl | Orca; 4.0.1.2; RELEASE | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -479.78193106; Eh |
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