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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 | -76.5419180 | -76.8177463 | 0.2758283 | 0.0000000 | 76.8177463 | ||||||
cm-1 | 7004.8 | 7746.4 | -741.5 | ||||||||
eV | -2082.812 | 0.868 | -2081.943 | -2090.317 | 0.960 | -2089.357 | 7.506 | -0.092 | 7.414 | 0.000 | 2090.317 |