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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 | -138.5176017 | -138.8418116 | 0.3242098 | 0.0000000 | 138.8418116 | ||||||
cm-1 | 5676.1 | 5204.1 | 471.9 | ||||||||
eV | -3769.256 | 0.704 | -3768.552 | -3778.078 | 0.645 | -3777.433 | 8.822 | 0.059 | 8.881 | 0.000 | 3778.078 |