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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 | -243.3170909 | -243.6919851 | 0.3748942 | 0.0000000 | 243.6919851 | ||||||
cm-1 | 2923.5 | 3969.9 | -1046.4 | ||||||||
eV | -6620.995 | 0.362 | -6620.632 | -6631.196 | 0.492 | -6630.704 | 10.201 | -0.130 | 10.072 | 0.000 | 6631.196 |