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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 | -62.0938694 | -62.4805714 | 0.3867019 | 0.0000000 | 62.4805714 | ||||||
cm-1 | 699.7 | 513.8 | 185.9 | ||||||||
eV | -1689.660 | 0.087 | -1689.573 | -1700.183 | 0.064 | -1700.119 | 10.523 | 0.023 | 10.546 | 0.000 | 1700.183 |