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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 | -618.6146106 | -619.0627121 | 0.4481016 | 0.0000000 | 619.0627121 | ||||||
| cm-1 | 3384.2 | 2155.3 | 1228.9 | ||||||||
| eV | -16833.360 | 0.420 | -16832.940 | -16845.553 | 0.267 | -16845.286 | 12.193 | 0.152 | 12.346 | 0.000 | 16845.553 |