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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 | -89.3300965 | -89.6746402 | 0.3445437 | 0.0000000 | 89.6746402 | ||||||
cm-1 | 605.9 | 753.0 | -147.1 | ||||||||
eV | -2430.796 | 0.075 | -2430.720 | -2440.171 | 0.093 | -2440.078 | 9.376 | -0.018 | 9.357 | 0.000 | 2440.171 |