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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 | -956.9421646 | -957.2754588 | 0.3332942 | 0.0000000 | 957.2754588 | ||||||
cm-1 | 3590.0 | 3263.1 | 326.8 | ||||||||
eV | -26039.721 | 0.445 | -26039.275 | -26048.790 | 0.405 | -26048.385 | 9.069 | 0.041 | 9.110 | 0.000 | 26048.790 |