Browsing by Author Buils, Jordi
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Aug-2024 | 17O-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | 17O-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZ2P | -462.009189; eV | |||
 | 21-Aug-2024 | 17O_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
 | 21-Aug-2024 | 183W-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | 183W-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -455.214001; eV | |||
 | 21-Aug-2024 | 183W_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
 | 21-Aug-2024 | 51V-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | 51V-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -455.214001; eV | |||
 | 21-Aug-2024 | 51V_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
 | 6-Sep-2024 | /B3LYP/Mo H2O | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo H3O | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo H4O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo H5O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O04-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O04-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O04-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O06-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O06-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo01O06-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 6-Sep-2024 | /B3LYP/Mo Mo02O07-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |