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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 | -2560.2723125 | -2560.6718358 | 0.3995233 | 0.0000000 | 2560.6718358 | ||||||
cm-1 | 963.7 | 1049.9 | -86.2 | ||||||||
eV | -69668.553 | 0.119 | -69668.433 | -69679.424 | 0.130 | -69679.294 | 10.872 | -0.011 | 10.861 | 0.000 | 69679.424 |