GENERAL INFO
| Title: | /reactions/niru fs_b12 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5951 |
| Program: | vasp 5.3.3 |
| Author: | Li, Qiang |
| Formula: | C17H20Ni83O6Ru |
| Calculation type: | Single point |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 962.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.1000 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Ni | 2.626 | 1.562 |
| Ru | 4.168 | 1.639 |
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
