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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 | -129.8678052 | -130.2311626 | 0.3633575 | 0.0000000 | 130.2311626 | ||||||
cm-1 | 2894.0 | 2958.7 | -64.7 | ||||||||
eV | -3533.883 | 0.359 | -3533.524 | -3543.770 | 0.367 | -3543.403 | 9.887 | -0.008 | 9.879 | 0.000 | 3543.770 |