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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 | -109.7209734 | -110.0823914 | 0.3614180 | 0.0000000 | 110.0823914 | ||||||
cm-1 | 5555.1 | 5953.3 | -398.2 | ||||||||
eV | -2985.660 | 0.689 | -2984.971 | -2995.494 | 0.738 | -2994.756 | 9.835 | -0.049 | 9.785 | 0.000 | 2995.494 |