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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 TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -708.04782149; 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 | /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 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -555.93833064; 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 | /SupportingStructures/Benchmark/dlpno_ccpVQZ TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -555.92606936; 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_ccpVQZ TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -708.09818529; 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 | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.37876816; Eh |
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