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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 | -129.9529793 | -130.3214889 | 0.3685096 | 0.0000000 | 130.3214889 | ||||||
cm-1 | 3057.0 | 3126.6 | -69.7 | ||||||||
eV | -3536.200 | 0.379 | -3535.821 | -3546.228 | 0.388 | -3545.840 | 10.028 | -0.009 | 10.019 | 0.000 | 3546.228 |