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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 | -75.3829973 | -75.8127700 | 0.4297728 | 0.0000000 | 75.8127700 | ||||||
cm-1 | 682.5 | 944.5 | -262.0 | ||||||||
eV | -2051.276 | 0.085 | -2051.191 | -2062.970 | 0.117 | -2062.853 | 11.695 | -0.032 | 11.662 | 0.000 | 2062.970 |