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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 | -342.1298441 | -342.4974979 | 0.3676538 | 0.0000000 | 342.4974979 | ||||||
cm-1 | 2902.8 | 2842.3 | 60.4 | ||||||||
eV | -9309.827 | 0.360 | -9309.467 | -9319.831 | 0.352 | -9319.478 | 10.004 | 0.007 | 10.012 | 0.000 | 9319.831 |