Title: | /Isobutene/Pt/100/1H C4H8toC4H9NT |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10220 |
Program: | vasp 5.4.4 |
Author: | Navarro-Ruiz, Javier: Cornu, Damien |
Formula: | C4H9Pt40 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 425.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-06 |
POTIM: | 0.0100 |
Scheme - Gamma
5 | 5 | 1 |
0. | 0. | 0. |