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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -38.0231970 | -38.4121430 | 0.3889460 | 0.0000000 | 38.4121430 | ||||||
cm-1 | 1582.4 | 1523.6 | 58.8 | ||||||||
eV | -1034.664 | 0.196 | -1034.468 | -1045.248 | 0.189 | -1045.059 | 10.584 | 0.007 | 10.591 | 0.000 | 1045.248 |