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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 | -75.9732786 | -76.3749012 | 0.4016226 | 0.0000000 | 76.3749012 | ||||||
cm-1 | 3228.2 | 3420.6 | -192.3 | ||||||||
eV | -2067.338 | 0.400 | -2066.938 | -2078.267 | 0.424 | -2077.843 | 10.929 | -0.024 | 10.905 | 0.000 | 2078.267 |