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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 | -113.5569871 | -113.8606487 | 0.3036616 | 0.0000000 | 113.8606487 | ||||||
| cm-1 | 3480.4 | 2731.3 | 749.1 | ||||||||
| eV | -3090.043 | 0.432 | -3089.611 | -3098.306 | 0.339 | -3097.967 | 8.263 | 0.093 | 8.356 | 0.000 | 3098.306 |