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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 | -920.0332696 | -920.4464961 | 0.4132265 | 0.0000000 | 920.4464961 | ||||||
cm-1 | 320.2 | 279.0 | 41.2 | ||||||||
eV | -25035.378 | 0.040 | -25035.339 | -25046.623 | 0.035 | -25046.588 | 11.244 | 0.005 | 11.250 | 0.000 | 25046.623 |