GENERAL INFO

Title: /Ni_111_adat/TSs_Ni111_adat TS_C+2H__CH+H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87526
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C17H2Ni128O16
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: 1446.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.163151367669066
b = 13.163150271313018
c = 16.0
α = 90.0
β = 90.0
γ = 81.79
Nuclei charge
Ni 10.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -950.67927944 eV
E0: -950.68604678 eV
dE: -0.001211471 eV
E-fermi: 2.9749 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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