Title: | TS-HCCH2-C2H4-on-Pd(111) |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7819 |
Program: | vasp 5.3.5 |
Author: | Shahrokhi, Masoud |
Formula: | C2H4Pd30 |
Calculation type: | Geometry optimization |
Functional: | rPBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 2 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 312.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |