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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/Mo Mo03O14-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo03O14-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo03O14-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O13-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O13-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O13-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O18-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O18-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo04O18-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O16-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O16-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O16-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O17-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O17-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O17-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O22-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O22-7H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo05O22-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo06O20-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
![]() | 6-Sep-2024 | /B3LYP/Mo Mo06O20-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |