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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 | -2859.0443434 | -2859.3003725 | 0.2560291 | 0.0000000 | 2859.3003725 | ||||||
cm-1 | 266.1 | 212.2 | 53.8 | ||||||||
eV | -77798.553 | 0.033 | -77798.520 | -77805.520 | 0.026 | -77805.494 | 6.967 | 0.007 | 6.974 | 0.000 | 77805.520 |