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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 | -15.4003391 | -15.8152245 | 0.4148853 | 0.0000000 | 15.8152245 | ||||||
cm-1 | 1607.6 | 2665.4 | -1057.8 | ||||||||
eV | -419.065 | 0.199 | -418.865 | -430.354 | 0.330 | -430.024 | 11.290 | -0.131 | 11.158 | 0.000 | 430.354 |