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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 | -75.4034032 | -75.8187841 | 0.4153809 | 0.0000000 | 75.8187841 | ||||||
cm-1 | 699.4 | 952.6 | -253.2 | ||||||||
eV | -2051.831 | 0.087 | -2051.744 | -2063.134 | 0.118 | -2063.016 | 11.303 | -0.031 | 11.272 | 0.000 | 2063.134 |