Title: /angle-scan 100-nbo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495329
Program: AMS 2024.105
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C49H103N12NpP3
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 -687.330787 eV
Kinetic Energy 895.835096 eV
Coulomb (Steric+OrbInt) Energy -277.825245 eV