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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 | -28.8460902 | -29.2872980 | 0.4412078 | 0.0000000 | 29.2872980 | ||||||
cm-1 | 279.2 | 238.1 | 41.1 | ||||||||
eV | -784.942 | 0.035 | -784.907 | -796.948 | 0.030 | -796.918 | 12.006 | 0.005 | 12.011 | 0.000 | 796.948 |