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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 | -55.4613222 | -55.8666027 | 0.4052805 | 0.0000000 | 55.8666027 | ||||||
cm-1 | 3549.7 | 3971.3 | -421.6 | ||||||||
eV | -1509.179 | 0.440 | -1508.739 | -1520.208 | 0.492 | -1519.715 | 11.028 | -0.052 | 10.976 | 0.000 | 1520.208 |