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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 | -108.8903718 | -109.4582867 | 0.5679149 | 0.0000000 | 109.4582867 | ||||||
cm-1 | 1098.0 | 1166.1 | -68.1 | ||||||||
eV | -2963.058 | 0.136 | -2962.922 | -2978.511 | 0.145 | -2978.367 | 15.454 | -0.008 | 15.445 | 0.000 | 2978.511 |