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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 | -341.6137462 | -341.9594529 | 0.3457068 | 0.0000000 | 341.9594529 | ||||||
cm-1 | 2900.0 | 2830.6 | 69.3 | ||||||||
eV | -9295.783 | 0.360 | -9295.423 | -9305.190 | 0.351 | -9304.839 | 9.407 | 0.009 | 9.416 | 0.000 | 9305.190 |