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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 | -299.1838541 | -299.4658465 | 0.2819925 | 0.0000000 | 299.4658465 | ||||||
cm-1 | 391.1 | 332.8 | 58.4 | ||||||||
eV | -8141.207 | 0.048 | -8141.158 | -8148.880 | 0.041 | -8148.839 | 7.673 | 0.007 | 7.681 | 0.000 | 8148.880 |