Title: TS-A6
Browse item: https://www.iochem-bd.org:443/handle/10/6349
Program: vasp 5.3.5
Author: Ortuño, Manuel: Institute of Chemical Research of Catalonia
Formula: C7H12O3Pd100
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: T
IDIPOL: 3
NELECT: 1058.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.88449955
b = 13.884499549884293
c = 26.802099228
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
13.884499550 0.000000000 0.000000000
-6.942249775 12.024329329 0.000000000
0.000000000 0.000000000 26.802099228
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -633.26721048 eV
E0: -633.19987741 eV
dE: 0.000296311 eV
E-fermi: 0.1108 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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