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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 | -113.4241527 | -113.8160268 | 0.3918740 | 0.0000000 | 113.8160268 | ||||||
| cm-1 | 5088.4 | 5634.0 | -545.5 | ||||||||
| eV | -3086.428 | 0.631 | -3085.797 | -3097.092 | 0.699 | -3096.393 | 10.663 | -0.068 | 10.596 | 0.000 | 3097.092 |