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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 | -1054.2258532 | -1054.7421308 | 0.5162775 | 0.0000000 | 1054.7421308 | ||||||
cm-1 | 104.3 | 15.5 | 88.8 | ||||||||
eV | -28686.944 | 0.013 | -28686.931 | -28700.993 | 0.002 | -28700.991 | 14.049 | 0.011 | 14.060 | 0.000 | 28700.993 |