GENERAL INFO

Title: /solvation/no_solv methyl_but_ol+2h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12818
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C5H10O
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: 36.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

Parameters for Grimme's potential

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

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -88.54902654 eV
E0: -88.54902654 eV
E-fermi: -5.9921 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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