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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 | -94.2310793 | -94.5932808 | 0.3622015 | 0.0000000 | 94.5932808 | ||||||
cm-1 | 7633.8 | 8418.5 | -784.7 | ||||||||
eV | -2564.158 | 0.946 | -2563.212 | -2574.014 | 1.044 | -2572.970 | 9.856 | -0.097 | 9.759 | 0.000 | 2574.014 |