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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 | -2644.5662936 | -2644.9324123 | 0.3661187 | 0.0000000 | 2644.9324123 | ||||||
| cm-1 | 291.4 | 322.8 | -31.4 | ||||||||
| eV | -71962.309 | 0.036 | -71962.272 | -71972.271 | 0.040 | -71972.231 | 9.963 | -0.004 | 9.959 | 0.000 | 71972.271 |