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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 | -138.5916958 | -138.9152865 | 0.3235907 | 0.0000000 | 138.9152865 | ||||||
cm-1 | 5752.8 | 5254.6 | 498.1 | ||||||||
eV | -3771.272 | 0.713 | -3770.559 | -3780.077 | 0.651 | -3779.426 | 8.805 | 0.062 | 8.867 | 0.000 | 3780.077 |