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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 | -2861.0752301 | -2861.3571073 | 0.2818772 | 0.0000000 | 2861.3571073 | ||||||
| cm-1 | 225.8 | 186.4 | 39.4 | ||||||||
| eV | -77853.816 | 0.028 | -77853.788 | -77861.487 | 0.023 | -77861.463 | 7.670 | 0.005 | 7.675 | 0.000 | 77861.487 |