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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 | -14.9320734 | -15.2918841 | 0.3598108 | 0.0000000 | 15.2918841 | ||||||
| cm-1 | 498.9 | 583.8 | -85.0 | ||||||||
| eV | -406.322 | 0.062 | -406.261 | -416.113 | 0.072 | -416.041 | 9.791 | -0.011 | 9.780 | 0.000 | 416.113 |