Title: /UCl UCl-eda
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494657
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C42H94ClN12P3U
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: 3
Spin polarization: 2

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -6.534876 eV
Kinetic Energy 12.208178 eV
Coulomb (Steric+OrbInt) Energy -9.548038 eV
XC Energy -1.517823 eV
Dispersion Energy -0.167497 eV
Total Bonding Energy -5.560056 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed