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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 | -169.4460157 | -169.7858351 | 0.3398194 | 0.0000000 | 169.7858351 | ||||||
cm-1 | 10277.8 | 10828.4 | -550.6 | ||||||||
eV | -4610.861 | 1.274 | -4609.586 | -4620.108 | 1.343 | -4618.765 | 9.247 | -0.068 | 9.179 | 0.000 | 4620.108 |