Title: /UNpt UNpt-singlepoint
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494650
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C47H107N12P3U
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 -667.848008 eV
Kinetic Energy 889.300422 eV
Coulomb (Steric+OrbInt) Energy -296.089910 eV
XC Energy -867.702813 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -942.340308 eV

Fit Test

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