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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 | -399.0164115 | -399.2165969 | 0.2001854 | -398.9712975 | 0.2452994 | ||||||
cm-1 | 90.1 | 1.0 | 89.1 | ||||||||
eV | -10857.789 | 0.011 | -10857.778 | -10863.236 | 0.000 | -10863.236 | 5.447 | 0.011 | 5.458 | -10856.561 | 6.675 |