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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 | -113.5760238 | -113.9229370 | 0.3469132 | 0.0000000 | 113.9229370 | ||||||
| cm-1 | 5385.9 | 5719.8 | -333.9 | ||||||||
| eV | -3090.561 | 0.668 | -3089.893 | -3100.001 | 0.709 | -3099.292 | 9.440 | -0.041 | 9.399 | 0.000 | 3100.001 |