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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /redCO2 OD-Cu-277-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1885.83588799; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1890.17589174; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1885.63889903; eV | |||
 | 26-Aug-2024 | partialimine_oac_opt | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G | -2435.73312418; Eh | |||
 | 8-Jan-2025 | /Heptane-cleavage/RuNi-b RuNi-b-C7-2H-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1534.01550886; eV | |||
 | 8-Jan-2025 | /Heptane-cleavage/RuNi-b RuNi-b-C7-H-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -1533.22616190; eV | |||
 | 8-Jan-2025 | /Heptane-cleavage/RuNi-b RuNi-b-C7allyl | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-263-CO2CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1880.18912423; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-288-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1910.63814584; eV | |||
 | 10-Jul-2022 | /redCO2 Cu(100)-p(3x3)-O-top | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.60077907; 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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