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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 | -74.9680815 | -75.4102223 | 0.4421408 | 0.0000000 | 75.4102223 | ||||||
cm-1 | 655.9 | 937.1 | -281.2 | ||||||||
eV | -2039.985 | 0.081 | -2039.904 | -2052.017 | 0.116 | -2051.900 | 12.031 | -0.035 | 11.996 | 0.000 | 2052.017 |