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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 | -39.0091297 | -39.3426099 | 0.3334803 | 0.0000000 | 39.3426099 | ||||||
cm-1 | 6565.8 | 6146.3 | 419.4 | ||||||||
eV | -1061.492 | 0.814 | -1060.678 | -1070.567 | 0.762 | -1069.805 | 9.074 | 0.052 | 9.126 | 0.000 | 1070.567 |