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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 | -7.1021512 | -7.4511621 | 0.3490109 | 0.0000000 | 7.4511621 | ||||||
cm-1 | 2778.5 | 2738.8 | 39.7 | ||||||||
eV | -193.259 | 0.344 | -192.915 | -202.756 | 0.340 | -202.417 | 9.497 | 0.005 | 9.502 | 0.000 | 202.756 |