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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 | -4779.2984773 | -4779.6312641 | 0.3327868 | 0.0000000 | 4779.6312641 | ||||||
cm-1 | 170.5 | 162.0 | 8.6 | ||||||||
eV | -130051.325 | 0.021 | -130051.304 | -130060.381 | 0.020 | -130060.361 | 9.056 | 0.001 | 9.057 | 0.000 | 130060.381 |