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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Sep-2024 | /B3LYP/V V09O27-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/V V10O28-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/V V10O28-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/V V10O28-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W H2O | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W H3O | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W H4O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W H5O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O04-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O04-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O04-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O06-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O06-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W01O06-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W02O07-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W02O07-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W02O07-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W03O10-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W03O10-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/W W03O10-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |