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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 | -639.1294284 | -639.4789606 | 0.3495322 | -639.1294172 | 0.3495434 | ||||||
| cm-1 | 254.2 | 275.7 | -21.5 | ||||||||
| eV | -17391.596 | 0.032 | -17391.565 | -17401.107 | 0.034 | -17401.073 | 9.511 | -0.003 | 9.509 | -17391.596 | 9.512 |