Title: Ru-CS-TS-H3COH-H3CO_(vacuum)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4102
Program: vasp 5.3.3
Author: Garcia-Ratés, Miquel
Formula: CH4ORu48
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 398.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-01
POTIM: 0.0100

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.168 1.639
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.394975031
b = 9.394975030086195
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
9.394975031 0.000000000 0.000000000
4.697487515 8.136287044 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -453.21219151 eV
E0: -453.19717424 eV
dE: -0.0002789865 eV
E-fermi: 2.7222 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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