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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 | -596.9670594 | -597.2398758 | 0.2728164 | 0.0000000 | 597.2398758 | ||||||
| cm-1 | 234.3 | 261.6 | -27.3 | ||||||||
| eV | -16244.300 | 0.029 | -16244.271 | -16251.724 | 0.032 | -16251.691 | 7.424 | -0.003 | 7.420 | 0.000 | 16251.724 |