Title: | ADS_of_acetone_on_Au55(Ph2PO)27 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1785 |
Program: | vasp 5.3.5 |
Author: | Almora, Neyvis |
Formula: | C327H276Au55O28P27 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 2 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 2492.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-01 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
Scheme - Gamma
1 | 1 | 1 |
0. | 0. | 0. |