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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 | -168.8058987 | -169.2075850 | 0.4016864 | 0.0000000 | 169.2075850 | ||||||
cm-1 | 10844.4 | 10710.6 | 133.8 | ||||||||
eV | -4593.442 | 1.345 | -4592.098 | -4604.373 | 1.328 | -4603.045 | 10.930 | 0.017 | 10.947 | 0.000 | 4604.373 |