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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 | -15.4187838 | -15.8473715 | 0.4285877 | 0.0000000 | 15.8473715 | ||||||
cm-1 | 1826.5 | 2663.6 | -837.2 | ||||||||
eV | -419.566 | 0.226 | -419.340 | -431.229 | 0.330 | -430.899 | 11.662 | -0.104 | 11.559 | 0.000 | 431.229 |