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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 | -243.3180713 | -243.6893095 | 0.3712382 | -243.2874176 | 0.4018919 | ||||||
cm-1 | 2807.7 | 3883.3 | -1075.6 | ||||||||
eV | -6621.021 | 0.348 | -6620.673 | -6631.123 | 0.481 | -6630.642 | 10.102 | -0.133 | 9.969 | -6620.187 | 10.936 |