| Title: | Pd4c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/241 |
| Program: | vasp 5.2.12 |
| Author: | García, Rodrigo |
| Formula: | H144O72Pd108 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 350.3 K |
| Pressure: | N/A N/A |
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 1656.0000 |
| 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 |