Title: /CeCl CeCl-eda
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494673
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C36H81CeClN3P3
Calculation type: Single point (Phase gas)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1
Spin polarization: 0

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -5.793500 eV
Kinetic Energy 9.310687 eV
Coulomb (Steric+OrbInt) Energy -7.897815 eV
XC Energy -0.788015 eV
Dispersion Energy -0.130102 eV
Total Bonding Energy -5.298745 eV

Fit Test

Fit