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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 | -75.3750962 | -75.8070948 | 0.4319986 | 0.0000000 | 75.8070948 | ||||||
cm-1 | 656.0 | 896.3 | -240.3 | ||||||||
eV | -2051.061 | 0.081 | -2050.979 | -2062.816 | 0.111 | -2062.705 | 11.755 | -0.030 | 11.725 | 0.000 | 2062.816 |