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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 | -129.3115597 | -129.6857519 | 0.3741922 | 0.0000000 | 129.6857519 | ||||||
cm-1 | 2725.9 | 2749.1 | -23.2 | ||||||||
eV | -3518.746 | 0.338 | -3518.409 | -3528.929 | 0.341 | -3528.588 | 10.182 | -0.003 | 10.179 | 0.000 | 3528.929 |