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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | Nb9O27_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.63142418; Eh | |||
| 27-Jul-2021 | NbO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.20018597; Eh | |||
 | 29-Jul-2021 | i220102+i121102-i34110d+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -170.51407464; eV | |||
 | 29-Jul-2021 | i221102+i101101-i322202+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -172.11076897; eV | |||
 | 29-Jul-2021 | i220101+i101101-i321101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -164.33281579; eV | |||
 | 29-Jul-2021 | i221102+i111101-i332104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.23462409; eV | |||
 | 18-Jun-2024 | /Transition_states/Pt/111 1122+0000-1021+0101 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | DFT | - | - | |||
| 27-Jul-2021 | V8O24_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.64917997; Eh | |||
| 27-Jul-2021 | NbO5_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45468400; Eh | |||
| 27-Jul-2021 | NbO4_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.91474693; Eh |
Results 57661-57670 of 104126 (Search time: 0.034 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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