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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 | -26.1436380 | -26.5778203 | 0.4341823 | 0.0000000 | 26.5778203 | ||||||
cm-1 | 4486.6 | 5523.7 | -1037.2 | ||||||||
eV | -711.405 | 0.556 | -710.848 | -723.219 | 0.685 | -722.534 | 11.815 | -0.129 | 11.686 | 0.000 | 723.219 |