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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 | -484.4874260 | -484.8558060 | 0.3683800 | 0.0000000 | 484.8558060 | ||||||
cm-1 | 562.6 | 403.6 | 159.1 | ||||||||
eV | -13183.573 | 0.070 | -13183.504 | -13193.597 | 0.050 | -13193.547 | 10.024 | 0.020 | 10.044 | 0.000 | 13193.597 |