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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_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 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 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 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/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 | |||
 | 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 Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.94627653; Eh |
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