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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 | -138.3839002 | -138.6966826 | 0.3127824 | 0.0000000 | 138.6966826 | ||||||
cm-1 | 5720.6 | 5255.0 | 465.5 | ||||||||
eV | -3765.617 | 0.709 | -3764.908 | -3774.129 | 0.652 | -3773.477 | 8.511 | 0.058 | 8.569 | 0.000 | 3774.129 |