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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 | -114.1217318 | -114.5205574 | 0.3988257 | 0.0000000 | 114.5205574 | ||||||
cm-1 | 5070.0 | 5631.1 | -561.1 | ||||||||
eV | -3105.410 | 0.629 | -3104.782 | -3116.263 | 0.698 | -3115.565 | 10.853 | -0.070 | 10.783 | 0.000 | 3116.263 |