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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 | -341.6148332 | -341.9646124 | 0.3497792 | 0.0000000 | 341.9646124 | ||||||
cm-1 | 2959.3 | 2912.6 | 46.7 | ||||||||
eV | -9295.812 | 0.367 | -9295.445 | -9305.330 | 0.361 | -9304.969 | 9.518 | 0.006 | 9.524 | 0.000 | 9305.330 |