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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 | -129.3535617 | -129.7254452 | 0.3718835 | 0.0000000 | 129.7254452 | ||||||
cm-1 | 2664.6 | 2666.4 | -1.9 | ||||||||
eV | -3519.889 | 0.330 | -3519.559 | -3530.009 | 0.331 | -3529.678 | 10.119 | -0.000 | 10.119 | 0.000 | 3530.009 |