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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 | -14.7636996 | -14.9553614 | 0.1916618 | 0.0000000 | 14.9553614 | ||||||
cm-1 | 115.1 | 162.6 | -47.5 | ||||||||
eV | -401.741 | 0.014 | -401.726 | -406.956 | 0.020 | -406.936 | 5.215 | -0.006 | 5.209 | 0.000 | 406.956 |