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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 | -289.5749877 | -289.8609450 | 0.2859574 | 0.0000000 | 289.8609450 | ||||||
cm-1 | 1097.1 | 1028.1 | 68.9 | ||||||||
eV | -7879.736 | 0.136 | -7879.600 | -7887.517 | 0.127 | -7887.390 | 7.781 | 0.009 | 7.790 | 0.000 | 7887.517 |