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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 | -2076.7895517 | -2077.0699363 | 0.2803846 | 0.0000000 | 2077.0699363 | ||||||
cm-1 | 1021.4 | 956.9 | 64.5 | ||||||||
eV | -56512.318 | 0.127 | -56512.191 | -56519.947 | 0.119 | -56519.829 | 7.630 | 0.008 | 7.638 | 0.000 | 56519.947 |