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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_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_ccpVTZ Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.56067849; 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_ccpVTZ NButylamine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -212.40774665; 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 | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVDZ TS2 | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVDZ; AutoAux | -555.71782531; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Hemiaminal | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -555.96389988; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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