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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 | -28.1809569 | -28.5648103 | 0.3838534 | 0.0000000 | 28.5648103 | ||||||
cm-1 | 10338.4 | 10721.0 | -382.5 | ||||||||
eV | -766.843 | 1.282 | -765.561 | -777.288 | 1.329 | -775.959 | 10.445 | -0.047 | 10.398 | 0.000 | 777.288 |