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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 | -77.1087552 | -77.4270184 | 0.3182632 | 0.0000000 | 77.4270184 | ||||||
cm-1 | 7397.7 | 7825.9 | -428.2 | ||||||||
eV | -2098.236 | 0.917 | -2097.319 | -2106.896 | 0.970 | -2105.926 | 8.660 | -0.053 | 8.607 | 0.000 | 2106.896 |