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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 | -78.1685024 | -78.5438056 | 0.3753032 | 0.0000000 | 78.5438056 | ||||||
cm-1 | 10831.6 | 11230.4 | -398.8 | ||||||||
eV | -2127.073 | 1.343 | -2125.730 | -2137.286 | 1.392 | -2135.893 | 10.213 | -0.049 | 10.163 | 0.000 | 2137.286 |