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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 | -341.6947045 | -342.0511945 | 0.3564900 | 0.0000000 | 342.0511945 | ||||||
cm-1 | 2863.4 | 2839.8 | 23.5 | ||||||||
eV | -9297.986 | 0.355 | -9297.631 | -9307.686 | 0.352 | -9307.334 | 9.701 | 0.003 | 9.704 | 0.000 | 9307.686 |