![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -2474.6181384 | -2474.9929173 | 0.3747789 | 0.0000000 | 2474.9929173 | ||||||
cm-1 | 558.1 | 475.3 | 82.8 | ||||||||
eV | -67337.784 | 0.069 | -67337.715 | -67347.982 | 0.059 | -67347.923 | 10.198 | 0.010 | 10.209 | 0.000 | 67347.982 |