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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 | -188.6837222 | -188.9779092 | 0.2941870 | 0.0000000 | 188.9779092 | ||||||
| cm-1 | 4550.8 | 4437.6 | 113.3 | ||||||||
| eV | -5134.345 | 0.564 | -5133.781 | -5142.350 | 0.550 | -5141.800 | 8.005 | 0.014 | 8.019 | 0.000 | 5142.350 |