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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 | -15.8962012 | -16.3400341 | 0.4438329 | 0.0000000 | 16.3400341 | ||||||
cm-1 | 450.3 | 597.5 | -147.2 | ||||||||
eV | -432.558 | 0.056 | -432.502 | -444.635 | 0.074 | -444.561 | 12.077 | -0.018 | 12.059 | 0.000 | 444.635 |