defect-T-2H-ethylene-TS_(T-TS5)

Title:	defect-T-2H-ethylene-TS_(T-TS5)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/18009
Program:	vasp 5.4.4
Author:	Ortuño, Manuel
Formula:	C289H103Cl23O190Ru48
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
Multiplicity :	72.0000
NELECT:	2944.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0150
LVDW:	T
VDW VERSION:	D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 26.81615011953157
b = 26.824853988979715
c = 26.91458226111697
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ru	8.000
Cl	7.000
O	6.000
C	4.000
H	1.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-4802.99501147	eV
E0:	-4802.99501147	eV
dE:	-0.001291537	eV
E-fermi:	-2.7179	eV

Eigenvalues

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Kpoint

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Kpoint

Magnetization

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Vibrational frequencies

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Structure

Symmetry:

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