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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 | -75.3737123 | -75.7669774 | 0.3932651 | 0.0000000 | 75.7669774 | ||||||
cm-1 | 613.6 | 898.4 | -284.8 | ||||||||
eV | -2051.023 | 0.076 | -2050.947 | -2061.724 | 0.111 | -2061.613 | 10.701 | -0.035 | 10.666 | 0.000 | 2061.724 |