![]() |
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 | -5139.6866974 | -5140.0667362 | 0.3800388 | 0.0000000 | 5140.0667362 | ||||||
cm-1 | 181.0 | 161.5 | 19.6 | ||||||||
eV | -139857.988 | 0.022 | -139857.965 | -139868.329 | 0.020 | -139868.309 | 10.341 | 0.002 | 10.344 | 0.000 | 139868.329 |