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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 | -91.3993735 | -91.8385971 | 0.4392237 | 0.0000000 | 91.8385971 | ||||||
cm-1 | 1166.4 | 1247.4 | -81.0 | ||||||||
eV | -2487.103 | 0.145 | -2486.959 | -2499.055 | 0.155 | -2498.901 | 11.952 | -0.010 | 11.942 | 0.000 | 2499.055 |