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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 | -138.6444829 | -138.9784435 | 0.3339606 | 0.0000000 | 138.9784435 | ||||||
cm-1 | 5936.3 | 5404.0 | 532.4 | ||||||||
eV | -3772.708 | 0.736 | -3771.972 | -3781.796 | 0.670 | -3781.126 | 9.088 | 0.066 | 9.154 | 0.000 | 3781.796 |