GENERAL INFO

Title: C6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9123
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C35H44O5P4Pd100
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: 1234.0000
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
Nuclei charge
Pd 10.000
P 5.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1046.30267392 eV
E0: -1046.24641148 eV
dE: 0.00004490763 eV
E-fermi: 1.4673 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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