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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 | -243.2854530 | -243.5423992 | 0.2569461 | 0.0000000 | 243.5423992 | ||||||
cm-1 | 2543.8 | 2146.9 | 396.9 | ||||||||
eV | -6620.134 | 0.315 | -6619.818 | -6627.126 | 0.266 | -6626.860 | 6.992 | 0.049 | 7.041 | 0.000 | 6627.126 |