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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 | -2014.4053340 | -2014.7665775 | 0.3612435 | 0.0000000 | 2014.7665775 | ||||||
cm-1 | 404.6 | 389.0 | 15.6 | ||||||||
eV | -54814.757 | 0.050 | -54814.707 | -54824.587 | 0.048 | -54824.538 | 9.830 | 0.002 | 9.832 | 0.000 | 54824.587 |