| |
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 | -2233.4887085 | -2233.8327615 | 0.3440530 | 0.0000000 | 2233.8327615 | ||||||
| cm-1 | 4450.5 | 4539.5 | -89.0 | ||||||||
| eV | -60776.319 | 0.552 | -60775.767 | -60785.681 | 0.563 | -60785.118 | 9.362 | -0.011 | 9.351 | 0.000 | 60785.681 |