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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 | -168.2802726 | -168.6173887 | 0.3371160 | 0.0000000 | 168.6173887 | ||||||
cm-1 | 9714.3 | 10443.6 | -729.3 | ||||||||
eV | -4579.139 | 1.204 | -4577.935 | -4588.312 | 1.295 | -4587.018 | 9.173 | -0.090 | 9.083 | 0.000 | 4588.312 |