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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 | -2571.8859475 | -2572.3198315 | 0.4338840 | 0.0000000 | 2572.3198315 | ||||||
| cm-1 | 1158.4 | 1260.7 | -102.3 | ||||||||
| eV | -69984.576 | 0.144 | -69984.432 | -69996.382 | 0.156 | -69996.226 | 11.807 | -0.013 | 11.794 | 0.000 | 69996.382 |