TS_CO+CH3

Title:	TS_CO+CH3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305623
Program:	vasp 6.1.1
Author:	Lin, Wen-Yu
Formula:	C2H3Cu27O
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	476.9166
ENCUT:	400.00
EDIFF:	0.1E-03
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.668700218
b = 7.668700218
c = 60.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	17.00
C	4.00
H	1.00
O	6.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-139.06414425	eV
E0:	-139.03782975	eV
E-fermi:	-3.9511	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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