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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 | -15.4075298 | -15.8297458 | 0.4222160 | 0.0000000 | 15.8297458 | ||||||
cm-1 | 1690.0 | 2743.8 | -1053.8 | ||||||||
eV | -419.260 | 0.210 | -419.051 | -430.749 | 0.340 | -430.409 | 11.489 | -0.131 | 11.358 | 0.000 | 430.749 |