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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 | -138.4823403 | -138.7993237 | 0.3169834 | 0.0000000 | 138.7993237 | ||||||
cm-1 | 6103.6 | 5640.9 | 462.7 | ||||||||
eV | -3768.296 | 0.757 | -3767.539 | -3776.922 | 0.699 | -3776.222 | 8.626 | 0.057 | 8.683 | 0.000 | 3776.922 |