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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 | -113.7795572 | -114.1153421 | 0.3357849 | 0.0000000 | 114.1153421 | ||||||
| cm-1 | 645.3 | 570.0 | 75.3 | ||||||||
| eV | -3096.099 | 0.080 | -3096.019 | -3105.236 | 0.071 | -3105.166 | 9.137 | 0.009 | 9.147 | 0.000 | 3105.236 |