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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 | -243.3106475 | -243.6775969 | 0.3669494 | 0.0000000 | 243.6775969 | ||||||
cm-1 | 2836.0 | 3928.2 | -1092.2 | ||||||||
eV | -6620.819 | 0.352 | -6620.468 | -6630.805 | 0.487 | -6630.318 | 9.985 | -0.135 | 9.850 | 0.000 | 6630.805 |