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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 | -163.7845086 | -164.1953173 | 0.4108088 | 0.0000000 | 164.1953173 | ||||||
cm-1 | 1506.0 | 1996.8 | -490.8 | ||||||||
eV | -4456.803 | 0.187 | -4456.616 | -4467.982 | 0.248 | -4467.734 | 11.179 | -0.061 | 11.118 | 0.000 | 4467.982 |