GENERAL INFO

Title: /Ni_211/TS TS_CH3OH__CH3+OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87546
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: CH4Ni120O
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: 1214.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.1867094820546
b = 9.9504066248571
c = 20.0535224009631
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

JOB |

Gibbs energy: -662.75787315 eV
E0: -662.76609813 eV
dE: -0.004666713 eV
E-fermi: 3.0634 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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