Title: /Methoxycarbonylation_of_MC1_to_BC TSmethox_110
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19713
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: C11H14Ce60N2O124
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: 1532.0000
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 = 16.375800133
b = 15.439200401
c = 22.71969986
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
16.375800133 0.000000000 0.000000000
0.000000000 15.439200401 0.000000000
0.000000000 0.000000000 22.719699860
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - G-P

3 3 1
0 0 0

JOB |

Gibbs energy: -1650.48795015 eV
E0: -1650.48795015 eV
E-fermi: 0.8275 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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