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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 | -412.4308053 | -412.7634092 | 0.3326038 | 0.0000000 | 412.7634092 | ||||||
cm-1 | 420.6 | 490.9 | -70.3 | ||||||||
eV | -11222.813 | 0.052 | -11222.761 | -11231.864 | 0.061 | -11231.803 | 9.051 | -0.009 | 9.042 | 0.000 | 11231.864 |