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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 | -18.1857852 | -18.4594031 | 0.2736179 | 0.0000000 | 18.4594031 | ||||||
cm-1 | 261.4 | 209.9 | 51.5 | ||||||||
eV | -494.860 | 0.032 | -494.828 | -502.306 | 0.026 | -502.280 | 7.446 | 0.006 | 7.452 | 0.000 | 502.306 |