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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 | -242.6494276 | -242.9515612 | 0.3021336 | 0.0000000 | 242.9515612 | ||||||
| cm-1 | 826.7 | 776.4 | 50.3 | ||||||||
| eV | -6602.827 | 0.102 | -6602.724 | -6611.048 | 0.096 | -6610.952 | 8.221 | 0.006 | 8.228 | 0.000 | 6611.048 |