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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 | -2151.3483064 | -2151.7618431 | 0.4135367 | 0.0000000 | 2151.7618431 | ||||||
| cm-1 | 393.0 | 443.9 | -50.9 | ||||||||
| eV | -58541.165 | 0.049 | -58541.116 | -58552.417 | 0.055 | -58552.362 | 11.253 | -0.006 | 11.247 | 0.000 | 58552.417 |