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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 | -81.8406238 | -82.1302676 | 0.2896438 | 0.0000000 | 82.1302676 | ||||||
cm-1 | 185.8 | 425.5 | -239.7 | ||||||||
eV | -2226.997 | 0.023 | -2226.974 | -2234.878 | 0.053 | -2234.825 | 7.882 | -0.030 | 7.852 | 0.000 | 2234.878 |