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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 | -15.4804668 | -15.8945192 | 0.4140524 | 0.0000000 | 15.8945192 | ||||||
cm-1 | 1623.9 | 2860.3 | -1236.4 | ||||||||
eV | -421.245 | 0.201 | -421.044 | -432.512 | 0.355 | -432.157 | 11.267 | -0.153 | 11.114 | 0.000 | 432.512 |