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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 | -895.6868445 | -896.0475343 | 0.3606898 | 0.0000000 | 896.0475343 | ||||||
cm-1 | 3677.2 | 3194.8 | 482.4 | ||||||||
eV | -24372.879 | 0.456 | -24372.423 | -24382.693 | 0.396 | -24382.297 | 9.815 | 0.060 | 9.875 | 0.000 | 24382.693 |