Title: | ea_20250717_8u4wx_PH3 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5841 |
Program: | Orca 6.0.1 - RELEASE |
Author: | Andrew, Wang |
Formula: | H3P |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( B3LYP ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | H3 | 1.430434 |
P1 | H2 | 1.430358 |
P1 | H4 | 1.430437 |
Value | Units | |
---|---|---|
Total Energy | -342.58955391544612 | Eh |
Nuclear Repulsion | 24.34428891598114 | Eh |
Electronic Energy | -366.93385365848178 | Eh |
One Electron Energy | -521.01638832535605 | Eh |
Two Electron Energy | 154.08253466687427 | Eh |
Potential Energy | -686.91995939553408 | Eh |
Kinetic Energy | 344.33040548008790 | Eh |
Virial Ratio | 1.99494424094725 |
Total Energy | -342.58955392 | Eh |
Nuclear Repulsion | 24.34428892 | Eh |
Zero point vibrational energy | 0.0237623 | Eh |