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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 | -188.4443181 | -188.7234350 | 0.2791169 | 0.0000000 | 188.7234350 | ||||||
| cm-1 | 4478.5 | 4450.0 | 28.5 | ||||||||
| eV | -5127.831 | 0.555 | -5127.275 | -5135.426 | 0.552 | -5134.874 | 7.595 | 0.004 | 7.599 | 0.000 | 5135.426 |