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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 | -37.6193961 | -37.9643344 | 0.3449383 | 0.0000000 | 37.9643344 | ||||||
| cm-1 | 1266.2 | 1313.7 | -47.5 | ||||||||
| eV | -1023.676 | 0.157 | -1023.519 | -1033.062 | 0.163 | -1032.899 | 9.386 | -0.006 | 9.380 | 0.000 | 1033.062 |