![]() |
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 | -578.5044638 | -578.8428451 | 0.3383813 | 0.0000000 | 578.8428451 | ||||||
cm-1 | 259.1 | 279.3 | -20.2 | ||||||||
eV | -15741.907 | 0.032 | -15741.875 | -15751.115 | 0.035 | -15751.080 | 9.208 | -0.003 | 9.205 | 0.000 | 15751.115 |