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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 | -75.1943051 | -75.6793907 | 0.4850855 | 0.0000000 | 75.6793907 | ||||||
cm-1 | 1486.2 | 1808.0 | -321.7 | ||||||||
eV | -2046.141 | 0.184 | -2045.957 | -2059.341 | 0.224 | -2059.117 | 13.200 | -0.040 | 13.160 | 0.000 | 2059.341 |