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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 | -138.5208811 | -138.8444579 | 0.3235768 | 0.0000000 | 138.8444579 | ||||||
cm-1 | 5648.6 | 5179.3 | 469.3 | ||||||||
eV | -3769.345 | 0.700 | -3768.645 | -3778.150 | 0.642 | -3777.508 | 8.805 | 0.058 | 8.863 | 0.000 | 3778.150 |