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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 | -15.4481858 | -15.8778938 | 0.4297080 | 0.0000000 | 15.8778938 | ||||||
cm-1 | 1832.0 | 2718.1 | -886.1 | ||||||||
eV | -420.367 | 0.227 | -420.139 | -432.059 | 0.337 | -431.722 | 11.693 | -0.110 | 11.583 | 0.000 | 432.059 |