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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 | -93.8428174 | -94.1872668 | 0.3444494 | 0.0000000 | 94.1872668 | ||||||
cm-1 | 8028.7 | 8375.2 | -346.5 | ||||||||
eV | -2553.593 | 0.995 | -2552.597 | -2562.966 | 1.038 | -2561.927 | 9.373 | -0.043 | 9.330 | 0.000 | 2562.966 |