Title: | /UiO66_(A) A-4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215405 |
Program: | vasp 5.4.4 |
Author: | Rellán-Piñeiro, Marcos |
Formula: | C94H66O65Zr12 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 976.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0150 |
LVDW: | T |
VDW VERSION: | D 12 |