mech-TS-c2h3-form-frq

Title:	mech-TS-c2h3-form-frq
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/61638
Program:	vasp 5.4.4
Author:	Ruiz, Andrea
Formula:	C208H7Cl3O4Pt
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	894.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 14.80193
b = 14.801934747302461
c = 19.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
O	6.000
H	1.000
Pt	10.000
Cl	7.000
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:	-1988.40614772	eV
E0:	-1988.39870879	eV
dE:	-0.002690499	eV
E-fermi:	0.3118	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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