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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 | -200.3447111 | -200.5989471 | 0.2542360 | 0.0000000 | 200.5989471 | ||||||
| cm-1 | 825.1 | 704.7 | 120.4 | ||||||||
| eV | -5451.657 | 0.102 | -5451.555 | -5458.575 | 0.087 | -5458.488 | 6.918 | 0.015 | 6.933 | 0.000 | 5458.575 |