Title: /1butene/Pd/111/1H C4H9NT+HtoC4H10NT
Browse item: https://www.iochem-bd.org:443/handle/10/3359
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien: Institute of Chemical Research of Catalonia
Formula: C4H10Pd45
Calculation type: Frequencies
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 476.0000
ENCUT: 400.00
EDIFF: 0.1E-06
POTIM: 0.0200
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.379213000000059
b = 8.379215203432658
c = 22.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
8.379213000 0.000000000 0.000001000
4.189608000 7.256613000 0.000002000
0.000000000 0.000000000 22.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -298.16051838 eV
E0: -298.07516507 eV
dE: -0.0006068399 eV
E-fermi: 2.8027 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Vibrational frequencies


Choose frequency:

Structure

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