GENERAL INFO
| Title: | TS_COOH+CH2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305633 |
| Program: | vasp 6.1.1 |
| Author: | Lin, Wen-Yu |
| Formula: | C2H3Cu27O2 |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 482.7877 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-03 |
| POTIM: | 0.5000 |
