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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 | -15.4695775 | -15.8856056 | 0.4160281 | 0.0000000 | 15.8856056 | ||||||
cm-1 | 1705.2 | 2757.0 | -1051.8 | ||||||||
eV | -420.949 | 0.211 | -420.737 | -432.269 | 0.342 | -431.927 | 11.321 | -0.130 | 11.190 | 0.000 | 432.269 |