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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 | -204.2440311 | -204.5828200 | 0.3387890 | 0.0000000 | 204.5828200 | ||||||
cm-1 | 2418.8 | 1848.9 | 569.9 | ||||||||
eV | -5557.763 | 0.300 | -5557.463 | -5566.982 | 0.229 | -5566.752 | 9.219 | 0.071 | 9.290 | 0.000 | 5566.982 |