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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 | -958.4174853 | -958.7150581 | 0.2975728 | 0.0000000 | 958.7150581 | ||||||
cm-1 | 3687.5 | 3336.7 | 350.8 | ||||||||
eV | -26079.866 | 0.457 | -26079.409 | -26087.963 | 0.414 | -26087.550 | 8.097 | 0.043 | 8.141 | 0.000 | 26087.963 |