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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 | -99.5490402 | -100.0248187 | 0.4757784 | 0.0000000 | 100.0248187 | ||||||
cm-1 | 937.7 | 927.8 | 9.9 | ||||||||
eV | -2708.867 | 0.116 | -2708.751 | -2721.814 | 0.115 | -2721.699 | 12.947 | 0.001 | 12.948 | 0.000 | 2721.814 |