Title: | /H2_activation 111_2xOH |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5334 |
Program: | vasp 5.3.5 |
Author: | Capdevila-Cortada, Marçal |
Formula: | H2In80O120 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1762.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.1E-01 |
POTIM: | 0.1000 |