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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_ccpV5Z Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -479.93960266; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -76.07418742; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -343.47338724; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -844.13755008; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ TS2N | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -768.07569184; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -707.84111732; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -555.81679108; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -212.34521978; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ TS2W | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -631.78652831; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -479.78193106; Eh |
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