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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 | -129.7471737 | -130.1075502 | 0.3603766 | 0.0000000 | 130.1075502 | ||||||
cm-1 | 3070.8 | 2973.8 | 96.9 | ||||||||
eV | -3530.600 | 0.381 | -3530.219 | -3540.406 | 0.369 | -3540.038 | 9.806 | 0.012 | 9.818 | 0.000 | 3540.406 |