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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 | -128.9397640 | -129.2918874 | 0.3521234 | 0.0000000 | 129.2918874 | ||||||
cm-1 | 2589.6 | 2625.1 | -35.4 | ||||||||
eV | -3508.629 | 0.321 | -3508.308 | -3518.211 | 0.325 | -3517.886 | 9.582 | -0.004 | 9.577 | 0.000 | 3518.211 |