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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 | -580.9840054 | -581.1920072 | 0.2080018 | 0.0000000 | 581.1920072 | ||||||
| cm-1 | 1583.1 | 1549.7 | 33.4 | ||||||||
| eV | -15809.379 | 0.196 | -15809.183 | -15815.039 | 0.192 | -15814.847 | 5.660 | 0.004 | 5.664 | 0.000 | 15815.039 |