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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 | -895.6716106 | -896.0398461 | 0.3682355 | 0.0000000 | 896.0398461 | ||||||
cm-1 | 3739.4 | 3231.6 | 507.8 | ||||||||
eV | -24372.464 | 0.464 | -24372.000 | -24382.484 | 0.401 | -24382.084 | 10.020 | 0.063 | 10.083 | 0.000 | 24382.484 |