GENERAL INFO

Title: /F2F_20th-September-2019_ETH/Ureas TS2_2_methoxycarbonylation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21125
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: C17H20Ce72N4O147
Calculation type: Improved Dimer Method
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1854.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 3 -1 -1 -1 -1 -1
LDAUU: 5.5 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.439399719
b = 23.159099579087624
c = 22.878900528
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2046.16659359 eV
E0: -2046.16659359 eV
dE: 0.000147605 eV
E-fermi: 0.6336 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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