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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 | -15.3770119 | -15.7730035 | 0.3959916 | 0.0000000 | 15.7730035 | ||||||
cm-1 | 1664.1 | 2663.0 | -998.8 | ||||||||
eV | -418.430 | 0.206 | -418.223 | -429.205 | 0.330 | -428.875 | 10.775 | -0.124 | 10.652 | 0.000 | 429.205 |