GENERAL INFO

Title: /Ru_Additional_TS Ru_R1_1Br_Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22855
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH2Br3Ru36
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 315.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.000
C 4.000
H 1.000
Br 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -319.42751825 eV
E0: -319.39564529 eV
dE: -0.00751587 eV
E-fermi: 3.1155 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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