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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 | -5147.9257575 | -5148.2990344 | 0.3732769 | 0.0000000 | 5148.2990344 | ||||||
| cm-1 | 163.1 | 145.6 | 17.5 | ||||||||
| eV | -140082.184 | 0.020 | -140082.164 | -140092.341 | 0.018 | -140092.323 | 10.157 | 0.002 | 10.160 | 0.000 | 140092.341 |