Title: /Au25_clusters/Au25-charged_react Au24Ags_SH-00_CO2_charged
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69923
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: C17H49AgAu24O2S17
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 507.0000
ENCUT: 450.00
EDIFF: 0.1E-03
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 30.0
b = 30.0
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
S 6.00
C 4.00
H 1.00
Ag 11.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -502.82192386 eV
E0: -502.82191770 eV
E-fermi: -2.8325 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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