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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 | -341.5443403 | -341.8870856 | 0.3427453 | -341.5443290 | 0.3427566 | ||||||
cm-1 | 2879.9 | 2833.2 | 46.7 | ||||||||
eV | -9293.894 | 0.357 | -9293.537 | -9303.221 | 0.351 | -9302.869 | 9.327 | 0.006 | 9.332 | -9293.894 | 9.327 |