/Ni_110/TS TS_COH+H__CHOH

Title:	/Ni_110/TS TS_COH+H__CHOH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/87555
Program:	vasp 5.4.4
Author:	González Acosta, José Manuel
Formula:	CH2Ni84O
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	852.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.554
b = 9.9504066248571
c = 17.4628049686428
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ni	10.00
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:	-458.84755202	eV
E0:	-458.84997461	eV
dE:	-0.003751169	eV
E-fermi:	2.5626	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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