GENERAL INFO
| Title: | CH2-HBr-PTI |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59695 |
| Program: | vasp 5.4.4 |
| Author: | Ruiz, Andrea |
| Formula: | C73H38BrClLiN108Pd |
| Calculation type: | Single point |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 895.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.2000 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 14.9169 |
| b = 14.912003683760945 |
| c = 25.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 59.99 |
Nuclei charge
| N | 5.000 |
| C | 4.000 |
| H | 1.000 |
| Li | 1.000 |
| Cl | 7.000 |
| Pd | 10.000 |
| C | 4.000 |
| H | 1.000 |
| Br | 7.000 |
| H | 1.000 |
