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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 | -138.6446173 | -138.9759260 | 0.3313087 | 0.0000000 | 138.9759260 | ||||||
cm-1 | 5707.0 | 5204.3 | 502.7 | ||||||||
eV | -3772.712 | 0.708 | -3772.004 | -3781.727 | 0.645 | -3781.082 | 9.015 | 0.062 | 9.078 | 0.000 | 3781.727 |