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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 | -289.7174587 | -290.0114328 | 0.2939741 | 0.0000000 | 290.0114328 | ||||||
cm-1 | 1031.5 | 962.7 | 68.8 | ||||||||
eV | -7883.613 | 0.128 | -7883.485 | -7891.612 | 0.119 | -7891.493 | 7.999 | 0.009 | 8.008 | 0.000 | 7891.612 |