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

SETTINGS

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

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 30.0
b = 29.99999999953827
c = 30.000000000182272
α = 60.0
β = 60.0
γ = 60.0
Lattice vectors
30.000000000 0.000000000 0.000000000
15.000000000 25.980762113 0.000000000
15.000000000 8.660254038 24.494897428
Nuclei charge


Images :
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Energies


# 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

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License