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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 | -2550.9544140 | -2551.3888920 | 0.4344780 | 0.0000000 | 2551.3888920 | ||||||
cm-1 | 452.9 | 1175.5 | -722.6 | ||||||||
eV | -69415.000 | 0.056 | -69414.944 | -69426.823 | 0.146 | -69426.677 | 11.823 | -0.090 | 11.733 | 0.000 | 69426.823 |