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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 | -398.3097053 | -398.6917313 | 0.3820260 | 0.0000000 | 398.6917313 | ||||||
cm-1 | 1244.8 | 1298.5 | -53.7 | ||||||||
eV | -10838.558 | 0.154 | -10838.404 | -10848.954 | 0.161 | -10848.793 | 10.395 | -0.007 | 10.389 | 0.000 | 10848.954 |