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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 | -404.8812588 | -405.1553702 | 0.2741114 | 0.0000000 | 405.1553702 | ||||||
cm-1 | 155.3 | 267.3 | -112.0 | ||||||||
eV | -11017.379 | 0.019 | -11017.360 | -11024.838 | 0.033 | -11024.805 | 7.459 | -0.014 | 7.445 | 0.000 | 11024.838 |