GENERAL INFO

Title: /Ni_111/TS TS_COH+H__CHOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87579
Program: vasp 5.3.3
Author: González Acosta, José Manuel
Formula: CH2Ni48O
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: 492.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ni 2.683 1.543
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.61789515514497
b = 8.617895155144968
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
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: -274.01876555 eV
E0: -274.00385399 eV
dE: -0.003573426 eV
E-fermi: 1.1162 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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