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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 | -404.8510923 | -405.1270655 | 0.2759732 | 0.0000000 | 405.1270655 | ||||||
cm-1 | 156.7 | 272.5 | -115.9 | ||||||||
eV | -11016.558 | 0.019 | -11016.539 | -11024.068 | 0.034 | -11024.034 | 7.510 | -0.014 | 7.495 | 0.000 | 11024.068 |