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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 | -112.9306286 | -113.2464299 | 0.3158013 | 0.0000000 | 113.2464299 | ||||||
| cm-1 | 3453.2 | 2727.9 | 725.2 | ||||||||
| eV | -3072.999 | 0.428 | -3072.571 | -3081.592 | 0.338 | -3081.254 | 8.593 | 0.090 | 8.683 | 0.000 | 3081.592 |