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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 | -75.3129974 | -75.7432447 | 0.4302473 | 0.0000000 | 75.7432447 | ||||||
cm-1 | 651.6 | 853.2 | -201.5 | ||||||||
eV | -2049.371 | 0.081 | -2049.290 | -2061.079 | 0.106 | -2060.973 | 11.708 | -0.025 | 11.683 | 0.000 | 2061.079 |