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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 | -212.2490954 | -212.5904753 | 0.3413800 | 0.0000000 | 212.5904753 | ||||||
cm-1 | 2248.6 | 1675.2 | 573.4 | ||||||||
eV | -5775.592 | 0.279 | -5775.313 | -5784.881 | 0.208 | -5784.673 | 9.289 | 0.071 | 9.361 | 0.000 | 5784.881 |