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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 | -188.3218876 | -188.6110482 | 0.2891606 | 0.0000000 | 188.6110482 | ||||||
cm-1 | 6762.9 | 6521.9 | 241.0 | ||||||||
eV | -5124.499 | 0.838 | -5123.661 | -5132.368 | 0.809 | -5131.559 | 7.868 | 0.030 | 7.898 | 0.000 | 5132.368 |