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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 | -169.3639186 | -169.7083541 | 0.3444355 | 0.0000000 | 169.7083541 | ||||||
cm-1 | 10185.1 | 10872.0 | -686.9 | ||||||||
eV | -4608.627 | 1.263 | -4607.364 | -4617.999 | 1.348 | -4616.651 | 9.373 | -0.085 | 9.287 | 0.000 | 4617.999 |