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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 | -299.1796597 | -299.4608719 | 0.2812122 | 0.0000000 | 299.4608719 | ||||||
cm-1 | 393.3 | 337.7 | 55.6 | ||||||||
eV | -8141.093 | 0.049 | -8141.044 | -8148.745 | 0.042 | -8148.703 | 7.652 | 0.007 | 7.659 | 0.000 | 8148.745 |