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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 | -114.1164501 | -114.5102545 | 0.3938044 | 0.0000000 | 114.5102545 | ||||||
cm-1 | 5125.7 | 5639.1 | -513.4 | ||||||||
eV | -3105.267 | 0.636 | -3104.631 | -3115.982 | 0.699 | -3115.283 | 10.716 | -0.064 | 10.652 | 0.000 | 3115.982 |