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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 | -94.2499643 | -94.6110735 | 0.3611093 | 0.0000000 | 94.6110735 | ||||||
cm-1 | 7696.3 | 8458.3 | -762.0 | ||||||||
eV | -2564.672 | 0.954 | -2563.718 | -2574.498 | 1.049 | -2573.450 | 9.826 | -0.094 | 9.732 | 0.000 | 2574.498 |