Title: | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2906-fs |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27964 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | H144Au108O72 |
Calculation type: | Single point |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1764.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
POTIM: | 0.0500 |
Scheme - Gamma
1 | 1 | 1 |
0 | 0 | 0 |