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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 | -2860.7719822 | -2861.0579079 | 0.2859257 | 0.0000000 | 2861.0579079 | ||||||
| cm-1 | 239.4 | 192.5 | 46.8 | ||||||||
| eV | -77845.565 | 0.030 | -77845.535 | -77853.345 | 0.024 | -77853.321 | 7.780 | 0.006 | 7.786 | 0.000 | 77853.345 |