Title: | TS-2-C2H2-C4H4-on-Pd(111) |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/7801 |
Program: | vasp 5.3.3 |
Author: | Shahrokhi, Masoud |
Formula: | C4H4Pd60 |
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: | 620.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Pd | 5.024 | 1.374 |
C | 1.750 | 1.452 |
H | 0.140 | 1.001 |