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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 | -15.4790442 | -15.9003904 | 0.4213462 | 0.0000000 | 15.9003904 | ||||||
cm-1 | 1862.4 | 2749.3 | -886.9 | ||||||||
eV | -421.206 | 0.231 | -420.975 | -432.672 | 0.341 | -432.331 | 11.465 | -0.110 | 11.355 | 0.000 | 432.672 |