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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 | -92.9254622 | -93.4203932 | 0.4949310 | 0.0000000 | 93.4203932 | ||||||
cm-1 | 3250.4 | 3613.2 | -362.8 | ||||||||
eV | -2528.630 | 0.403 | -2528.227 | -2542.098 | 0.448 | -2541.650 | 13.468 | -0.045 | 13.423 | 0.000 | 2542.098 |