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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 | -138.4939448 | -138.8102665 | 0.3163217 | 0.0000000 | 138.8102665 | ||||||
cm-1 | 5769.7 | 5314.0 | 455.7 | ||||||||
eV | -3768.612 | 0.715 | -3767.897 | -3777.219 | 0.659 | -3776.561 | 8.608 | 0.056 | 8.664 | 0.000 | 3777.219 |