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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 | -129.4221515 | -129.7667257 | 0.3445741 | 0.0000000 | 129.7667257 | ||||||
| cm-1 | 1164.7 | 940.7 | 224.0 | ||||||||
| eV | -3521.756 | 0.144 | -3521.611 | -3531.132 | 0.117 | -3531.016 | 9.376 | 0.028 | 9.404 | 0.000 | 3531.132 |