GENERAL INFO

Title: /TSs-ring_open beta_glucose
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1664
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H14O7Ru64
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 592.0000
ENCUT: 450.00
EDIFF: 0.1E-06
POTIM: 0.0200
LVDW: T
VDW VERSION: D 2

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 = 10.848799706
b = 10.848799706030182
c = 26.434499741
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -720.63682763 eV
E0: -720.58411468 eV
dE: -0.0009223942 eV
E-fermi: 1.523 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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