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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 | -311.2201030 | -311.6356518 | 0.4155488 | -311.1898773 | 0.4457746 | ||||||
cm-1 | 3076.4 | 3141.3 | -64.9 | ||||||||
eV | -8468.730 | 0.381 | -8468.348 | -8480.037 | 0.389 | -8479.648 | 11.308 | -0.008 | 11.300 | -8467.907 | 12.130 |