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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 | -138.4961766 | -138.8175005 | 0.3213239 | 0.0000000 | 138.8175005 | ||||||
cm-1 | 5785.4 | 5317.0 | 468.3 | ||||||||
eV | -3768.673 | 0.717 | -3767.955 | -3777.416 | 0.659 | -3776.757 | 8.744 | 0.058 | 8.802 | 0.000 | 3777.416 |