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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 | -138.4391266 | -138.7677017 | 0.3285751 | 0.0000000 | 138.7677017 | ||||||
cm-1 | 5769.5 | 5276.7 | 492.8 | ||||||||
eV | -3767.120 | 0.715 | -3766.405 | -3776.061 | 0.654 | -3775.407 | 8.941 | 0.061 | 9.002 | 0.000 | 3776.061 |