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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 | -15.4879874 | -15.9080286 | 0.4200411 | 0.0000000 | 15.9080286 | ||||||
cm-1 | 1921.0 | 2711.1 | -790.0 | ||||||||
eV | -421.450 | 0.238 | -421.211 | -432.879 | 0.336 | -432.543 | 11.430 | -0.098 | 11.332 | 0.000 | 432.879 |