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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 | -15.4788403 | -15.8975662 | 0.4187259 | 0.0000000 | 15.8975662 | ||||||
cm-1 | 1865.8 | 2740.9 | -875.1 | ||||||||
eV | -421.201 | 0.231 | -420.969 | -432.595 | 0.340 | -432.255 | 11.394 | -0.108 | 11.286 | 0.000 | 432.595 |