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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 | -243.6313763 | -244.0077472 | 0.3763710 | 0.0000000 | 244.0077472 | ||||||
cm-1 | 2826.8 | 3735.9 | -909.1 | ||||||||
eV | -6629.547 | 0.350 | -6629.196 | -6639.788 | 0.463 | -6639.325 | 10.242 | -0.113 | 10.129 | 0.000 | 6639.788 |