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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 | -75.6342555 | -76.0270535 | 0.3927980 | -75.6303015 | 0.3967520 | ||||||
cm-1 | 4023.2 | 4586.2 | -563.0 | ||||||||
eV | -2058.113 | 0.499 | -2057.614 | -2068.801 | 0.569 | -2068.233 | 10.689 | -0.070 | 10.619 | -2058.005 | 10.796 |