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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 | -15.4089875 | -15.8346785 | 0.4256909 | 0.0000000 | 15.8346785 | ||||||
cm-1 | 1764.0 | 2752.2 | -988.2 | ||||||||
eV | -419.300 | 0.219 | -419.081 | -430.884 | 0.341 | -430.542 | 11.584 | -0.123 | 11.461 | 0.000 | 430.884 |