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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 | -15.4360305 | -15.8648606 | 0.4288301 | 0.0000000 | 15.8648606 | ||||||
cm-1 | 1857.0 | 2664.0 | -807.0 | ||||||||
eV | -420.036 | 0.230 | -419.806 | -431.705 | 0.330 | -431.375 | 11.669 | -0.100 | 11.569 | 0.000 | 431.705 |