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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 | -14.8262149 | -15.0128427 | 0.1866279 | 0.0000000 | 15.0128427 | ||||||
cm-1 | 131.3 | 161.3 | -30.0 | ||||||||
eV | -403.442 | 0.016 | -403.426 | -408.520 | 0.020 | -408.500 | 5.078 | -0.004 | 5.075 | 0.000 | 408.520 |