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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 | -405.4469423 | -405.7402104 | 0.2932681 | 0.0000000 | 405.7402104 | ||||||
cm-1 | 165.3 | 275.4 | -110.1 | ||||||||
eV | -11032.772 | 0.020 | -11032.752 | -11040.753 | 0.034 | -11040.718 | 7.980 | -0.014 | 7.967 | 0.000 | 11040.753 |