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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 | -895.2229393 | -895.5676499 | 0.3447106 | 0.0000000 | 895.5676499 | ||||||
cm-1 | 3717.4 | 3311.5 | 405.9 | ||||||||
eV | -24360.255 | 0.461 | -24359.794 | -24369.635 | 0.411 | -24369.225 | 9.380 | 0.050 | 9.430 | 0.000 | 24369.635 |