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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 | -98.9893924 | -99.4534972 | 0.4641047 | 0.0000000 | 99.4534972 | ||||||
cm-1 | 874.3 | 875.2 | -1.0 | ||||||||
eV | -2693.638 | 0.108 | -2693.530 | -2706.267 | 0.109 | -2706.159 | 12.629 | -0.000 | 12.629 | 0.000 | 2706.267 |