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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 | -184.0981981 | -184.5661806 | 0.4679825 | 0.0000000 | 184.5661806 | ||||||
cm-1 | 1952.5 | 2362.8 | -410.2 | ||||||||
eV | -5009.567 | 0.242 | -5009.325 | -5022.301 | 0.293 | -5022.008 | 12.734 | -0.051 | 12.684 | 0.000 | 5022.301 |