GENERAL INFO
| Title: | /Transition_states/Cu/111 1301-1201 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/71713 |
| Program: | vasp 5.3.3 |
| Author: | Morandi, Santiago |
| Formula: | CH3Cu36 |
| Calculation type: | Frequencies |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 403.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-06 |
| POTIM: | 0.0200 |
| LVDW: | T |
| VDW VERSION: | D 2 |
