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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 | -198.8837055 | -199.4478493 | 0.5641438 | 0.0000000 | 199.4478493 | ||||||
| cm-1 | 558.0 | 483.3 | 74.7 | ||||||||
| eV | -5411.901 | 0.069 | -5411.832 | -5427.252 | 0.060 | -5427.192 | 15.351 | 0.009 | 15.360 | 0.000 | 5427.252 |