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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 | -896.2888387 | -896.6617818 | 0.3729431 | 0.0000000 | 896.6617818 | ||||||
cm-1 | 3475.0 | 2979.5 | 495.5 | ||||||||
eV | -24389.260 | 0.431 | -24388.829 | -24399.408 | 0.369 | -24399.039 | 10.148 | 0.061 | 10.210 | 0.000 | 24399.408 |