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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 | -597.9532367 | -598.2316044 | 0.2783678 | 0.0000000 | 598.2316044 | ||||||
| cm-1 | 226.1 | 256.6 | -30.5 | ||||||||
| eV | -16271.135 | 0.028 | -16271.107 | -16278.710 | 0.032 | -16278.678 | 7.575 | -0.004 | 7.571 | 0.000 | 16278.710 |