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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 | -99.4084685 | -99.8785837 | 0.4701152 | 0.0000000 | 99.8785837 | ||||||
cm-1 | 784.0 | 914.8 | -130.9 | ||||||||
eV | -2705.042 | 0.097 | -2704.945 | -2717.834 | 0.113 | -2717.721 | 12.792 | -0.016 | 12.776 | 0.000 | 2717.834 |