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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 | -896.4650948 | -896.8475554 | 0.3824606 | 0.0000000 | 896.8475554 | ||||||
cm-1 | 3646.6 | 3039.6 | 607.0 | ||||||||
eV | -24394.056 | 0.452 | -24393.604 | -24404.463 | 0.377 | -24404.086 | 10.407 | 0.075 | 10.483 | 0.000 | 24404.463 |