Title: /UCl UCl-singlepoint
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494656
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 -615.641644 eV
Kinetic Energy 810.463604 eV
Coulomb (Steric+OrbInt) Energy -260.453565 eV
XC Energy -788.066886 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -853.698490 eV

Fit Test

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