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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Dec-2024 | ts616 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -797447.1884786487; Eh | |||
| 4-Dec-2024 | ts542 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -797344.9205159402; Eh | |||
| 4-Dec-2024 | f1161 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -796815.5245350708; Eh | |||
| 4-Dec-2024 | ts1042 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -797274.7931189265; Eh | |||
| 4-Dec-2024 | ts1160 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -796848.763064364; Eh | |||
| 4-Dec-2024 | ts101 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -797261.6160600604; Eh | |||
| 4-Dec-2024 | c533 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -796844.6891573723; Eh | |||
| 4-Dec-2024 | ts1891 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -793729.0479648947; Eh | |||
| 4-Dec-2024 | c1395 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -495722.8639171058; Eh | |||
| 4-Dec-2024 | ts1408 | Petrus, Enric | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t) | cc-pvtz | -500193.53067024186; Eh |
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Date issued
- 2 2024
Method
- 4963 dlpno-ccsd(t)
- 111 DFT