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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 | -629.5546438 | -629.8762198 | 0.3215760 | -629.5085238 | 0.3676959 | ||||||
cm-1 | 243.4 | 304.6 | -61.1 | ||||||||
eV | -17131.053 | 0.030 | -17131.023 | -17139.804 | 0.038 | -17139.766 | 8.751 | -0.008 | 8.743 | -17129.798 | 10.006 |