/Reaction_pathways Cu80O22H1Cl1-02-CO2

Title:	/Reaction_pathways Cu80O22H1Cl1-02-CO2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/52225
Program:	vasp 5.4.4
Author:	Ibáñez-Alé, Enric
Formula:	CHClCu80O24
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	1036.0000
ENCUT:	450.00
EDIFF:	0.1E-03
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 12.155429717
b = 12.155429716890046
c = 22.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Cu	11.00
O	6.00
Cl	7.00
H	1.00
C	4.00
O	6.00

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-444.78614971	eV
E0:	-444.74097259	eV
E-fermi:	-0.0105	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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