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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 | -1054.2214640 | -1054.7363167 | 0.5148528 | 0.0000000 | 1054.7363167 | ||||||
cm-1 | 111.9 | 15.4 | 96.5 | ||||||||
eV | -28686.825 | 0.014 | -28686.811 | -28700.835 | 0.002 | -28700.833 | 14.010 | 0.012 | 14.022 | 0.000 | 28700.835 |