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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 | -894.2851630 | -894.6493128 | 0.3641498 | 0.0000000 | 894.6493128 | ||||||
cm-1 | 3906.6 | 3364.5 | 542.1 | ||||||||
eV | -24334.737 | 0.484 | -24334.252 | -24344.646 | 0.417 | -24344.229 | 9.909 | 0.067 | 9.976 | 0.000 | 24344.646 |