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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 | -416.7157001 | -417.0963195 | 0.3806194 | 0.0000000 | 417.0963195 | ||||||
cm-1 | 1848.7 | 2133.4 | -284.7 | ||||||||
eV | -11339.411 | 0.229 | -11339.182 | -11349.768 | 0.265 | -11349.504 | 10.357 | -0.035 | 10.322 | 0.000 | 11349.768 |