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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 | -893.9058221 | -894.2794015 | 0.3735794 | 0.0000000 | 894.2794015 | ||||||
cm-1 | 3791.3 | 3182.2 | 609.1 | ||||||||
eV | -24324.414 | 0.470 | -24323.944 | -24334.580 | 0.395 | -24334.186 | 10.166 | 0.076 | 10.241 | 0.000 | 24334.580 |