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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 | -138.5571599 | -138.8822696 | 0.3251097 | 0.0000000 | 138.8822696 | ||||||
cm-1 | 6003.1 | 5510.9 | 492.2 | ||||||||
eV | -3770.332 | 0.744 | -3769.588 | -3779.179 | 0.683 | -3778.495 | 8.847 | 0.061 | 8.908 | 0.000 | 3779.179 |