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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 | -129.3140926 | -129.6875894 | 0.3734968 | 0.0000000 | 129.6875894 | ||||||
cm-1 | 2702.5 | 2721.0 | -18.5 | ||||||||
eV | -3518.815 | 0.335 | -3518.480 | -3528.979 | 0.337 | -3528.641 | 10.163 | -0.002 | 10.161 | 0.000 | 3528.979 |