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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 | -289.5574385 | -289.8435340 | 0.2860955 | 0.0000000 | 289.8435340 | ||||||
cm-1 | 1049.7 | 984.2 | 65.6 | ||||||||
eV | -7879.259 | 0.130 | -7879.128 | -7887.044 | 0.122 | -7886.922 | 7.785 | 0.008 | 7.793 | 0.000 | 7887.044 |