/termination/A2_term/MOH_H/ZPE ZPE

Title:	/termination/A2_term/MOH_H/ZPE ZPE
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99782
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	C56H79F7I16N7OSn4
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	4
NELECT:	561.0000
EDIFF:
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.458122253
b = 8.319664001
c = 64.49797058072606
α = 90.0
β = 100.47
γ = 90.0

Nuclei charge


Sn	14.000
I	7.000
N	5.000
C	4.000
F	7.000
H	1.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-949.15265358	eV
E0:	-949.12639795	eV
dE:	-0.01305748	eV
E-fermi:	-2.1486	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License