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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 | -78.9571729 | -79.3828923 | 0.4257195 | 0.0000000 | 79.3828923 | ||||||
| cm-1 | 14584.9 | 15960.5 | -1375.6 | ||||||||
| eV | -2148.534 | 1.808 | -2146.726 | -2160.118 | 1.979 | -2158.140 | 11.584 | -0.171 | 11.414 | 0.000 | 2160.118 |