GENERAL INFO
| Title: | /Heptane-cleavage/RuNi-c RuNi-c-C3allyl-C1-TS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96391 |
| Program: | vasp 5.4.4 |
| Author: | Morales-Vidal, Jordi |
| Formula: | C4H7Ni108Ru90 |
| Calculation type: | Single point |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1823.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.5000 |
