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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 | -895.4736337 | -895.8509954 | 0.3773618 | 0.0000000 | 895.8509954 | ||||||
cm-1 | 3578.8 | 3077.2 | 501.5 | ||||||||
eV | -24367.077 | 0.444 | -24366.633 | -24377.345 | 0.382 | -24376.964 | 10.269 | 0.062 | 10.331 | 0.000 | 24377.345 |