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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 | -399.0224785 | -399.1087180 | 0.0862395 | 0.0000000 | 399.1087180 | ||||||
cm-1 | 103.2 | 116.9 | -13.8 | ||||||||
eV | -10857.954 | 0.013 | -10857.941 | -10860.301 | 0.014 | -10860.286 | 2.347 | -0.002 | 2.345 | 0.000 | 10860.301 |