Title: | 1ru-butene |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9804 |
Program: | vasp 5.3.5 |
Author: | Ortuño, Manuel |
Formula: | C290H107Cl23NO190Ru47 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
Multiplicity : | 71.0000 |
NELECT: | 2949.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0150 |
LVDW: | T |
VDW VERSION: | D 2 |