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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 | -5147.9374963 | -5148.3334896 | 0.3959933 | 0.0000000 | 5148.3334896 | ||||||
cm-1 | 199.4 | 174.0 | 25.4 | ||||||||
eV | -140082.503 | 0.025 | -140082.479 | -140093.279 | 0.022 | -140093.257 | 10.776 | 0.003 | 10.779 | 0.000 | 140093.279 |