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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 | -1.3669354 | -1.5672103 | 0.2002749 | 0.0000000 | 1.5672103 | ||||||
cm-1 | 86.4 | 1.2 | 85.2 | ||||||||
eV | -37.196 | 0.011 | -37.185 | -42.646 | 0.000 | -42.646 | 5.450 | 0.011 | 5.460 | 0.000 | 42.646 |