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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 | -76.4960100 | -76.8558742 | 0.3598642 | 0.0000000 | 76.8558742 | ||||||
| cm-1 | 5582.4 | 5808.1 | -225.7 | ||||||||
| eV | -2081.562 | 0.692 | -2080.870 | -2091.355 | 0.720 | -2090.635 | 9.792 | -0.028 | 9.764 | 0.000 | 2091.355 |