GENERAL INFO

Title: /blank_reaction A-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438934
Program: vasp 5.4.4
Author: Le, Hiep
Formula: C7H12O2
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 52.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst Pack

1 1 1
0 0 0

JOB |

Gibbs energy: -120.80901266 eV
E0: -120.80901266 eV
dE: -0.006711138 eV
E-fermi: -4.9872 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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