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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 | -113.7206119 | -113.9664161 | 0.2458042 | 0.0000000 | 113.9664161 | ||||||
| cm-1 | 8458.1 | 7835.6 | 622.5 | ||||||||
| eV | -3094.495 | 1.049 | -3093.447 | -3101.184 | 0.971 | -3100.212 | 6.689 | 0.077 | 6.766 | 0.000 | 3101.184 |