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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 | -399.8642473 | -400.0943224 | 0.2300751 | 0.0000000 | 400.0943224 | ||||||
cm-1 | 97.7 | 21.7 | 76.0 | ||||||||
eV | -10880.860 | 0.012 | -10880.847 | -10887.120 | 0.003 | -10887.118 | 6.261 | 0.009 | 6.270 | 0.000 | 10887.120 |