Title: | Pd8c |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/240 |
Program: | vasp 5.2.12 |
Author: | García, Rodrigo |
Formula: | H288O144Pd108 |
Calculation type: | Ab-Initio Molecular Dynamics |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 300.6 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 2232.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | 0.1E-04 |
POTIM: | 1.0000 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Pd | 5.500 | 1.640 |
O | 0.700 | 1.340 |
H | 0.140 | 1.000 |