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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 | -598.1463459 | -598.4560099 | 0.3096641 | 0.0000000 | 598.4560099 | ||||||
| cm-1 | 4191.5 | 3814.8 | 376.7 | ||||||||
| eV | -16276.390 | 0.520 | -16275.870 | -16284.816 | 0.473 | -16284.343 | 8.426 | 0.047 | 8.473 | 0.000 | 16284.816 |