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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 | -75.8372545 | -76.2932372 | 0.4559827 | 0.0000000 | 76.2932372 | ||||||
cm-1 | 3984.3 | 4499.5 | -515.2 | ||||||||
eV | -2063.637 | 0.494 | -2063.143 | -2076.045 | 0.558 | -2075.487 | 12.408 | -0.064 | 12.344 | 0.000 | 2076.045 |