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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 | -15.4752949 | -15.8928132 | 0.4175183 | 0.0000000 | 15.8928132 | ||||||
cm-1 | 1766.9 | 2745.4 | -978.6 | ||||||||
eV | -421.104 | 0.219 | -420.885 | -432.465 | 0.340 | -432.125 | 11.361 | -0.121 | 11.240 | 0.000 | 432.465 |