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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_ccpVQZ Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -479.93268303; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ TS2N | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -768.33818710; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ TS2W | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -632.01517457; 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 Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -556.00865268; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -343.58818736; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -212.42632798; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -844.43713663; 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 | /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 |
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