Title: | /1butene/Ni/111/1H C4H9T+HtoC4H10T |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10475 |
Program: | vasp 5.4.4 |
Author: | Navarro-Ruiz, Javier: Cornu, Damien |
Formula: | C4H10Ni45 |
Calculation type: | Frequencies |
Functional: | N/A |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 476.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-06 |
POTIM: | 0.0200 |
LVDW: | T |
VDW VERSION: | D 2 |
Scheme - Gamma
5 | 5 | 1 |
0 | 0 | 0 |