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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 | -958.3706737 | -958.6703335 | 0.2996598 | 0.0000000 | 958.6703335 | ||||||
cm-1 | 3723.5 | 3354.8 | 368.6 | ||||||||
eV | -26078.592 | 0.462 | -26078.131 | -26086.746 | 0.416 | -26086.330 | 8.154 | 0.046 | 8.200 | 0.000 | 26086.746 |