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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 | -957.4919332 | -957.7805934 | 0.2886602 | 0.0000000 | 957.7805934 | ||||||
cm-1 | 3737.8 | 3379.5 | 358.3 | ||||||||
eV | -26054.681 | 0.463 | -26054.217 | -26062.535 | 0.419 | -26062.116 | 7.855 | 0.044 | 7.899 | 0.000 | 26062.535 |