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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 | -435.5868913 | -436.0015642 | 0.4146730 | 0.0000000 | 436.0015642 | ||||||
cm-1 | 683.3 | 627.1 | 56.2 | ||||||||
eV | -11852.922 | 0.085 | -11852.837 | -11864.206 | 0.078 | -11864.128 | 11.284 | 0.007 | 11.291 | 0.000 | 11864.206 |