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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Feb-2024 | CH3_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1455.46550587; Eh | |||
 | 21-Feb-2024 | F_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1515.42362525; Eh | |||
 | 24-Sep-2024 | NMR_4aq@CB7 | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -5495.90207464; Eh | |||
 | 24-Sep-2024 | NMR_4@CB7 | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -5879.80040610; Eh | |||
 | 24-Sep-2024 | NMR_3aq@CB7 | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -4999.72761037; Eh | |||
 | 24-Sep-2024 | NMR_3@CB7 | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -5383.62881247; Eh |
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