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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 | -341.5331492 | -341.8751093 | 0.3419601 | 0.0000000 | 341.8751093 | ||||||
cm-1 | 2891.0 | 2836.7 | 54.2 | ||||||||
eV | -9293.590 | 0.358 | -9293.231 | -9302.895 | 0.352 | -9302.543 | 9.305 | 0.007 | 9.312 | 0.000 | 9302.895 |