GENERAL INFO

Title: /Solvation/h2o G1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5988
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C10H12O3
Calculation type: N/A
Functional: N/A
Shell type: (ISPIN )

SETTINGS

SIGMA:
ISMEAR:
NELECT:
EDIFF:
EDIFFG:
POTIM:
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 = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -154.39093738 eV
E0: -154.39093738 eV
E-fermi: 19.9189 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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