GENERAL INFO
| Title: | /Pt5 Pt5-C3H6-TS2 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2633 |
| Program: | vasp 5.3.5 |
| Author: | Pan, Jie |
| Formula: | C3H6Pt5 |
| Calculation type: | Frequencies |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 68.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.0200 |
