Title: /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19672
Program: vasp 5.4.4
Author: Rellán, Marcos
Formula: C10H14Ce48N2O98
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: 1228.0000
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 = 15.439399719391748
c = 22.878900528
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
15.439399719 0.000000000 0.000000000
-7.719699860 13.370912376 0.000000000
0.000000000 0.000000000 22.878900528
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: -1348.03928100 eV
E0: -1348.03925861 eV
dE: 0.0001022384 eV
E-fermi: 0.7325 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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