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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 | -169.4243336 | -169.8132205 | 0.3888869 | 0.0000000 | 169.8132205 | ||||||
cm-1 | 10517.3 | 10885.3 | -368.0 | ||||||||
eV | -4610.271 | 1.304 | -4608.967 | -4620.853 | 1.350 | -4619.503 | 10.582 | -0.046 | 10.537 | 0.000 | 4620.853 |