Title: | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-CO2-prot |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32178 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | CH5Au108BaO5 |
Calculation type: | Nudged Elastic Band |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1237.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1500 |