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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 | -15.4701460 | -15.8867596 | 0.4166136 | 0.0000000 | 15.8867596 | ||||||
cm-1 | 1819.5 | 2752.2 | -932.8 | ||||||||
eV | -420.964 | 0.226 | -420.738 | -432.301 | 0.341 | -431.959 | 11.337 | -0.116 | 11.221 | 0.000 | 432.301 |