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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 | -129.8682838 | -130.2310825 | 0.3627987 | 0.0000000 | 130.2310825 | ||||||
cm-1 | 2886.9 | 2899.2 | -12.3 | ||||||||
eV | -3533.896 | 0.358 | -3533.538 | -3543.768 | 0.359 | -3543.409 | 9.872 | -0.002 | 9.871 | 0.000 | 3543.768 |