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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 | -622.2391075 | -622.6936460 | 0.4545385 | 0.0000000 | 622.6936460 | ||||||
| cm-1 | 2989.5 | 2469.9 | 519.6 | ||||||||
| eV | -16931.987 | 0.371 | -16931.617 | -16944.356 | 0.306 | -16944.050 | 12.369 | 0.064 | 12.433 | 0.000 | 16944.356 |