GENERAL INFO

Title: /CO3_radical Au111-CO3rad_fix_1H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69179
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CH2Au180O4
Calculation type: Frequencies
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 2010.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 17.636109593
b = 17.63610959371381
c = 21.599882123
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.00
C 4.00
O 6.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -613.83432372 eV
E0: -613.80992444 eV
dE: 0.0007564831 eV
E-fermi: 2.302 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


Choose frequency:

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License