Title: /NpCl NpCl-eda
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494677
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C42H94ClN12NpP3
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: 4
Spin polarization: 3

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -6.376845 eV
Kinetic Energy 10.984887 eV
Coulomb (Steric+OrbInt) Energy -8.677438 eV
XC Energy -1.250861 eV
Dispersion Energy -0.168998 eV
Total Bonding Energy -5.489255 eV

Fit Test

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