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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 | -15.4160854 | -15.8382613 | 0.4221759 | 0.0000000 | 15.8382613 | ||||||
cm-1 | 1750.8 | 2741.8 | -990.9 | ||||||||
eV | -419.493 | 0.217 | -419.276 | -430.981 | 0.340 | -430.641 | 11.488 | -0.123 | 11.365 | 0.000 | 430.981 |