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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 | -894.3745327 | -894.7345238 | 0.3599911 | 0.0000000 | 894.7345238 | ||||||
cm-1 | 3969.9 | 3470.4 | 499.5 | ||||||||
eV | -24337.169 | 0.492 | -24336.677 | -24346.965 | 0.430 | -24346.534 | 9.796 | 0.062 | 9.858 | 0.000 | 24346.965 |