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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 | -15.3757863 | -15.7885957 | 0.4128094 | 0.0000000 | 15.7885957 | ||||||
cm-1 | 1569.1 | 2738.0 | -1168.9 | ||||||||
eV | -418.396 | 0.195 | -418.202 | -429.630 | 0.339 | -429.290 | 11.233 | -0.145 | 11.088 | 0.000 | 429.630 |