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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 | -15.4108811 | -15.8380521 | 0.4271710 | 0.0000000 | 15.8380521 | ||||||
cm-1 | 1799.3 | 2753.6 | -954.2 | ||||||||
eV | -419.351 | 0.223 | -419.128 | -430.975 | 0.341 | -430.634 | 11.624 | -0.118 | 11.506 | 0.000 | 430.975 |