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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jan-2024 | /Opt C4PLi_opt_def2tzvp | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | def2-TZVP | -1000.45653067; Eh | |||
| 31-Jan-2024 | /Opt C4PLi_opt_augccpvtz | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | aug-cc-pVTZ | -1000.44729500; Eh | |||
| 31-Jan-2024 | /Opt C3PLi_opt_augccpvtz | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | aug-cc-pVTZ | -752.17588436; Eh | |||
| 31-Jan-2024 | /Opt C3PLi_opt_def2tzvp | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | def2-TZVP | -752.18307097; Eh | |||
| 10-Apr-2024 | /Opt C4PLi_opt_matzvp | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | - | -1000.45934463; Eh | |||
| 10-Apr-2024 | /Opt C3PLi_opt_matzvp | Skjelstad, Bastian Bjerkem | Orca; 5.0.3; RELEASE | Geometry optimization | UKS | - | -752.18537669; Eh | |||
| 17-Apr-2024 | 26-DtBP_bare_ion | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -563.64031458; Eh | |||
| 17-Apr-2024 | DissComp_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -308.22149990; Eh |
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