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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 | -93.6294903 | -93.9420057 | 0.3125154 | 0.0000000 | 93.9420057 | ||||||
| cm-1 | 5368.8 | 5590.2 | -221.4 | ||||||||
| eV | -2547.788 | 0.666 | -2547.122 | -2556.292 | 0.693 | -2555.599 | 8.504 | -0.027 | 8.477 | 0.000 | 2556.292 |