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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 | -738.2485299 | -738.5347779 | 0.2862480 | 0.0000000 | 738.5347779 | ||||||
cm-1 | 404.1 | 443.9 | -39.8 | ||||||||
eV | -20088.764 | 0.050 | -20088.714 | -20096.553 | 0.055 | -20096.498 | 7.789 | -0.005 | 7.784 | 0.000 | 20096.553 |