Title: | Autocatalytic_hydrogenation_of_acetone_on_Au55 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1788 |
Program: | vasp 5.3.5 |
Author: | Almora, Neyvis |
Formula: | C3H8Au55O |
Calculation type: | Nudged Elastic Band |
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: | 631.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-01 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
# Image | E0 (eV) | ΔE |
---|---|---|
00 | -222.43813983 | 0 |
01 | -222.43814541 | -0.00000558 |
02 | -222.32146202 | 0.11667781 |
03 | -221.95103393 | 0.4871059 |
04 | -222.5073854 | -0.06924557 |
05 | -222.46282526 | -0.02468543 |
06 | -222.36532816 | 0.07281167 |
07 | -221.94365037 | 0.49448946 |
08 | -222.95849659 | -0.52035676 |
09 | -223.03099776 | -0.59285793 |
{ } |