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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 | -14.7127416 | -14.8854500 | 0.1727084 | -14.7092779 | 0.1761722 | ||||||
cm-1 | 153.0 | 160.7 | -7.7 | ||||||||
eV | -400.354 | 0.019 | -400.335 | -405.054 | 0.020 | -405.034 | 4.700 | -0.001 | 4.699 | -400.260 | 4.794 |