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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-2wat H20+Mo-2w-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -9.74952289; Eh | ||||
13-Jan-2021 | /W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactants | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -18.56113727; Eh | ||||
13-Jan-2021 | /W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-Int | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -18.49798131; Eh | ||||
13-Jan-2021 | /W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-TS | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -18.48646305; Eh | ||||
13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Reactants | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.93657870; Eh | ||||
13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -9.90657071; Eh | ||||
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 | - |
Results 151-160 of 228 (Search time: 0.001 seconds).
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Subject
- 22 DFT
- 18 Uranium
- 15 CO2
- 15 Schiff bases
- 15 small molecule activation
- 4 Hafnium
- 4 Luminescence
- 3 Actinides
- 3 Pnictides
Calculation type
Method
- 66 BP86
- 61 DFT
- 58 PBE
- 18 PBE0 ...
- 14 |||
- 7 PBEc revPBEx
- 4 M06-2X ...