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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 | -78.9496095 | -79.4060169 | 0.4564073 | 0.0000000 | 79.4060169 | ||||||
| cm-1 | 737.7 | 766.2 | -28.6 | ||||||||
| eV | -2148.328 | 0.091 | -2148.237 | -2160.748 | 0.095 | -2160.653 | 12.419 | -0.004 | 12.416 | 0.000 | 2160.748 |