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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 | -15.3714640 | -15.7689612 | 0.3974972 | 0.0000000 | 15.7689612 | ||||||
cm-1 | 1728.8 | 2674.7 | -945.9 | ||||||||
eV | -418.279 | 0.214 | -418.064 | -429.095 | 0.332 | -428.764 | 10.816 | -0.117 | 10.699 | 0.000 | 429.095 |