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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Apr-2024 | CO_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1981.93264814; Eh | |||
| 21-Apr-2024 | 6_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2095.28247230; Eh | |||
| 21-Apr-2024 | Benzene_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -232.23761662; Eh | |||
| 7-May-2024 | /FDL/Zn-L-2NCO Zn-L-2NCO-m | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -366.818560; eV | ||||
| 7-May-2024 | /Water/SP Zn-L-2Aq_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -334.664149; eV | ||||
| 7-May-2024 | /Methanol/SP Zn-2L_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -589.453735; eV | ||||
| 7-May-2024 | /FDL/Zn-L-2NCO Zn-L-2NCO | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -372.864521; eV | ||||
| 7-May-2024 | /DMSO/SP L_sp | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | TZP | -296.785954; eV | ||||
| 7-May-2024 | /EDA ZnL-2NCO | Zlatar, Matija | AMS; 2023.104; r115785 | Single point | BP86 | - | -17.903153; eV |
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