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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 | -169.4532228 | -169.8399929 | 0.3867702 | 0.0000000 | 169.8399929 | ||||||
cm-1 | 10489.6 | 10898.0 | -408.4 | ||||||||
eV | -4611.057 | 1.301 | -4609.756 | -4621.581 | 1.351 | -4620.230 | 10.525 | -0.051 | 10.474 | 0.000 | 4621.581 |