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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 | -15.3561167 | -15.7779261 | 0.4218094 | 0.0000000 | 15.7779261 | ||||||
cm-1 | 1859.7 | 2767.7 | -908.0 | ||||||||
eV | -417.861 | 0.231 | -417.631 | -429.339 | 0.343 | -428.996 | 11.478 | -0.113 | 11.365 | 0.000 | 429.339 |