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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 | -341.5970935 | -341.9457891 | 0.3486956 | 0.0000000 | 341.9457891 | ||||||
cm-1 | 2969.0 | 2902.9 | 66.0 | ||||||||
eV | -9295.330 | 0.368 | -9294.962 | -9304.818 | 0.360 | -9304.458 | 9.488 | 0.008 | 9.497 | 0.000 | 9304.818 |