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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 | -129.4738099 | -129.8604725 | 0.3866626 | 0.0000000 | 129.8604725 | ||||||
cm-1 | 2858.3 | 2884.5 | -26.2 | ||||||||
eV | -3523.162 | 0.354 | -3522.807 | -3533.683 | 0.358 | -3533.326 | 10.522 | -0.003 | 10.518 | 0.000 | 3533.683 |