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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 | -129.9980183 | -130.3646016 | 0.3665833 | 0.0000000 | 130.3646016 | ||||||
cm-1 | 2916.6 | 2980.3 | -63.8 | ||||||||
eV | -3537.426 | 0.362 | -3537.064 | -3547.401 | 0.370 | -3547.032 | 9.975 | -0.008 | 9.967 | 0.000 | 3547.401 |