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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 | -473.8020566 | -474.1293010 | 0.3272444 | 0.0000000 | 474.1293010 | ||||||
cm-1 | 434.1 | 357.7 | 76.4 | ||||||||
eV | -12892.810 | 0.054 | -12892.756 | -12901.714 | 0.044 | -12901.670 | 8.905 | 0.009 | 8.914 | 0.000 | 12901.714 |