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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 | -497.1728730 | -497.5442874 | 0.3714144 | 0.0000000 | 497.5442874 | ||||||
cm-1 | 502.5 | 416.9 | 85.6 | ||||||||
eV | -13528.762 | 0.062 | -13528.700 | -13538.869 | 0.052 | -13538.817 | 10.107 | 0.011 | 10.117 | 0.000 | 13538.869 |