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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 | -395.5842373 | -396.0207918 | 0.4365546 | 0.0000000 | 396.0207918 | ||||||
cm-1 | 666.0 | 679.9 | -13.9 | ||||||||
eV | -10764.395 | 0.083 | -10764.312 | -10776.274 | 0.084 | -10776.189 | 11.879 | -0.002 | 11.878 | 0.000 | 10776.274 |