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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 | -92.9552939 | -93.4520186 | 0.4967247 | 0.0000000 | 93.4520186 | ||||||
| cm-1 | 3062.7 | 3494.6 | -431.9 | ||||||||
| eV | -2529.442 | 0.380 | -2529.062 | -2542.959 | 0.433 | -2542.525 | 13.517 | -0.054 | 13.463 | 0.000 | 2542.959 |