| |
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 | -548.1969961 | -548.6348664 | 0.4378703 | 0.0000000 | 548.6348664 | ||||||
| cm-1 | 1315.9 | 1430.6 | -114.6 | ||||||||
| eV | -14917.199 | 0.163 | -14917.036 | -14929.114 | 0.177 | -14928.937 | 11.915 | -0.014 | 11.901 | 0.000 | 14929.114 |