Title: | ea_20250717_o58e4_AsGaH6_AsH3_GaH3 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5837 |
Program: | Orca 6.0.1 - RELEASE |
Author: | Andrew, Wang |
Formula: | H6AsGa |
Calculation type: | Geometry optimization Minimum |
Method: | DFT ( B3LYP ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
As1 | H3 | 1.518524 |
As1 | H4 | 1.518506 |
As1 | H2 | 1.518512 |
As1 | Ga5 | 2.725439 |
Ga5 | H7 | 1.579414 |
Ga5 | H8 | 1.579373 |
Ga5 | H6 | 1.579416 |
Value | Units | |
---|---|---|
Total Energy | -4162.48481255248225 | Eh |
Nuclear Repulsion | 467.18060498323644 | Eh |
Electronic Energy | -4629.66539643326360 | Eh |
One Electron Energy | -6727.51220170824217 | Eh |
Two Electron Energy | 2097.84680527497858 | Eh |
Potential Energy | -8325.77876579577787 | Eh |
Kinetic Energy | 4163.29395324329653 | Eh |
Virial Ratio | 1.99980564891648 |
Total Energy | -4162.48481255 | Eh |
Nuclear Repulsion | 467.18060498 | Eh |
Zero point vibrational energy | 0.04358114 | Eh |