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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 | -15.3592509 | -15.7611976 | 0.4019467 | 0.0000000 | 15.7611976 | ||||||
cm-1 | 1674.0 | 2727.6 | -1053.6 | ||||||||
eV | -417.946 | 0.208 | -417.739 | -428.884 | 0.338 | -428.546 | 10.938 | -0.131 | 10.807 | 0.000 | 428.884 |