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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 | -94.2567099 | -94.6174468 | 0.3607370 | 0.0000000 | 94.6174468 | ||||||
cm-1 | 7749.9 | 8534.3 | -784.5 | ||||||||
eV | -2564.856 | 0.961 | -2563.895 | -2574.672 | 1.058 | -2573.614 | 9.816 | -0.097 | 9.719 | 0.000 | 2574.672 |