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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 | -93.9568743 | -94.3152070 | 0.3583327 | -93.9261422 | 0.3890648 | ||||||
cm-1 | 7886.1 | 8414.3 | -528.2 | ||||||||
eV | -2556.697 | 0.978 | -2555.719 | -2566.447 | 1.043 | -2565.404 | 9.751 | -0.065 | 9.685 | -2555.860 | 10.587 |