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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 | -5150.5566859 | -5150.9365317 | 0.3798459 | 0.0000000 | 5150.9365317 | ||||||
cm-1 | 163.5 | 144.3 | 19.2 | ||||||||
eV | -140153.775 | 0.020 | -140153.755 | -140164.111 | 0.018 | -140164.093 | 10.336 | 0.002 | 10.339 | 0.000 | 140164.111 |