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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 | -130.0966166 | -130.4639558 | 0.3673392 | 0.0000000 | 130.4639558 | ||||||
cm-1 | 2896.8 | 2891.7 | 5.1 | ||||||||
eV | -3540.109 | 0.359 | -3539.750 | -3550.105 | 0.359 | -3549.746 | 9.996 | 0.001 | 9.996 | 0.000 | 3550.105 |