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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 | -131.9341897 | -132.3758756 | 0.4416858 | 0.0000000 | 132.3758756 | ||||||
cm-1 | 8941.7 | 9507.2 | -565.5 | ||||||||
eV | -3590.112 | 1.109 | -3589.003 | -3602.131 | 1.179 | -3600.952 | 12.019 | -0.070 | 11.949 | 0.000 | 3602.131 |