GENERAL INFO

Title: /Oxazolidinone_oxidation_intermediates Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/40309
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: C7H11NO6
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 80.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -150.16032507 eV
E0: -150.16032507 eV
dE: 0.00001118028 eV
E-fermi: -6.0928 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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