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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 | -39.4675453 | -39.8266753 | 0.3591300 | 0.0000000 | 39.8266753 | ||||||
| cm-1 | 6677.3 | 6363.8 | 313.5 | ||||||||
| eV | -1073.967 | 0.828 | -1073.139 | -1083.739 | 0.789 | -1082.950 | 9.772 | 0.039 | 9.811 | 0.000 | 1083.739 |