Browsing by Subject C−C Coupling
Showing results 1 to 2 of 2
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Mar-2025 | slow-growth-CH-COOH | Cai, Wenwei | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:38:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -852.39900812; eV | |||
 | 13-Mar-2025 | test | Cai, Wenwei | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:38:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -857.66333994; eV |