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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 | -299.4972430 | -299.7868070 | 0.2895640 | 0.0000000 | 299.7868070 | ||||||
cm-1 | 419.9 | 371.4 | 48.5 | ||||||||
eV | -8149.734 | 0.052 | -8149.682 | -8157.614 | 0.046 | -8157.568 | 7.879 | 0.006 | 7.885 | 0.000 | 8157.614 |