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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 | -198.4720494 | -199.0374633 | 0.5654139 | 0.0000000 | 199.0374633 | ||||||
cm-1 | 548.1 | 473.3 | 74.9 | ||||||||
eV | -5400.699 | 0.068 | -5400.631 | -5416.085 | 0.059 | -5416.026 | 15.386 | 0.009 | 15.395 | 0.000 | 5416.085 |