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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 | -137.9766429 | -138.3085336 | 0.3318908 | 0.0000000 | 138.3085336 | ||||||
cm-1 | 5670.8 | 5153.8 | 516.9 | ||||||||
eV | -3754.535 | 0.703 | -3753.832 | -3763.567 | 0.639 | -3762.928 | 9.031 | 0.064 | 9.095 | 0.000 | 3763.567 |