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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 | -5147.8427757 | -5148.2260176 | 0.3832419 | 0.0000000 | 5148.2260176 | ||||||
cm-1 | 177.6 | 157.1 | 20.5 | ||||||||
eV | -140079.926 | 0.022 | -140079.904 | -140090.354 | 0.019 | -140090.335 | 10.429 | 0.003 | 10.431 | 0.000 | 140090.354 |