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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 | -75.2907617 | -75.7612735 | 0.4705118 | 0.0000000 | 75.7612735 | ||||||
| cm-1 | 1495.0 | 1776.7 | -281.7 | ||||||||
| eV | -2048.766 | 0.185 | -2048.580 | -2061.569 | 0.220 | -2061.349 | 12.803 | -0.035 | 12.768 | 0.000 | 2061.569 |