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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | Ta16O49_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.44503041; Eh | |||
 | 29-Jul-2021 | Ta16O49_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.43534686; Eh | |||
 | 29-Jul-2021 | Ta5O16_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.59990156; Eh | |||
 | 29-Jul-2021 | V03O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.50032053; Eh | |||
 | 29-Jul-2021 | Ta5O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.52447456; Eh | |||
 | 29-Jul-2021 | TaO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.21195659; Eh | |||
 | 29-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C2H5NO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -289.31563082; eV | |||
 | 29-Jul-2021 | i242102+i131102-i373102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -196.86117845; eV | |||
 | 29-Jul-2021 | i242103+i121101-i363106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -193.27428487; eV |
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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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