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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -8.82222624; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.45792585; Eh | |||
 | 16-Aug-2022 | 3a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 5a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 5b | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 1a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 1-Jul-2022 | Hf5 | Bandeira, Nuno | ADF; 2019; 304 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf5 | Bandeira, Nuno | ADF; 2019; 304 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - |
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Subject
- 22 DFT
- 18 Uranium
- 15 CO2
- 15 Schiff bases
- 15 small molecule activation
- 4 Hafnium
- 4 Luminescence
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- 3 Pnictides
Calculation type
Method
- 66 BP86
- 61 DFT
- 58 PBE
- 18 PBE0 ...
- 14 |||
- 7 PBEc revPBEx
- 4 M06-2X ...