| |
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 | -2644.2191767 | -2644.7560115 | 0.5368348 | 0.0000000 | 2644.7560115 | ||||||
| cm-1 | 357.8 | 398.8 | -41.0 | ||||||||
| eV | -71952.863 | 0.044 | -71952.819 | -71967.471 | 0.049 | -71967.422 | 14.608 | -0.005 | 14.603 | 0.000 | 71967.471 |