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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 | -450.3293617 | -450.6605025 | 0.3311407 | 0.0000000 | 450.6605025 | ||||||
cm-1 | 715.3 | 575.2 | 140.1 | ||||||||
eV | -12254.085 | 0.089 | -12253.996 | -12263.096 | 0.071 | -12263.025 | 9.011 | 0.017 | 9.028 | 0.000 | 12263.096 |