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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -93.6826888 | -93.9461306 | 0.2634418 | 0.0000000 | 93.9461306 | ||||||
| cm-1 | 5885.0 | 5465.6 | 419.4 | ||||||||
| eV | -2549.236 | 0.730 | -2548.506 | -2556.404 | 0.678 | -2555.727 | 7.169 | 0.052 | 7.221 | 0.000 | 2556.404 |