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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 | -205.2877181 | -205.6801717 | 0.3924536 | 0.0000000 | 205.6801717 | ||||||
cm-1 | 4320.7 | 4174.9 | 145.8 | ||||||||
eV | -5586.163 | 0.536 | -5585.627 | -5596.842 | 0.518 | -5596.324 | 10.679 | 0.018 | 10.697 | 0.000 | 5596.842 |