Title: /Solvation/eg C
Browse item: https://www.iochem-bd.org:443/handle/10/4696
Program: vasp 5.3.3
Author: Li, Qiang: Institute of Chemical Research of Catalonia
Formula: C17H20O6
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 124.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 18.5
b = 18.5
c = 18.5
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
18.500000000 0.000000000 0.000000000
0.000000000 18.500000000 0.000000000
0.000000000 0.000000000 18.500000000
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: -267.18632627 eV
E0: -267.18632627 eV
dE: 0.00006309454 eV
E-fermi: -1.4102 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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