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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 | -957.6195380 | -957.9178872 | 0.2983492 | 0.0000000 | 957.9178872 | ||||||
cm-1 | 3701.5 | 3350.9 | 350.7 | ||||||||
eV | -26058.153 | 0.459 | -26057.694 | -26066.271 | 0.415 | -26065.856 | 8.118 | 0.043 | 8.162 | 0.000 | 26066.271 |