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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 | -113.3760582 | -113.6613215 | 0.2852633 | 0.0000000 | 113.6613215 | ||||||
| cm-1 | 3431.8 | 2744.9 | 686.9 | ||||||||
| eV | -3085.119 | 0.425 | -3084.694 | -3092.882 | 0.340 | -3092.542 | 7.762 | 0.085 | 7.848 | 0.000 | 3092.882 |