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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 | -138.6866288 | -139.0181419 | 0.3315131 | 0.0000000 | 139.0181419 | ||||||
cm-1 | 5739.0 | 5261.4 | 477.7 | ||||||||
eV | -3773.855 | 0.712 | -3773.144 | -3782.876 | 0.652 | -3782.224 | 9.021 | 0.059 | 9.080 | 0.000 | 3782.876 |