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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 | -958.2169655 | -958.5257680 | 0.3088025 | 0.0000000 | 958.5257680 | ||||||
cm-1 | 3666.2 | 3281.8 | 384.4 | ||||||||
eV | -26074.410 | 0.455 | -26073.955 | -26082.813 | 0.407 | -26082.406 | 8.403 | 0.048 | 8.451 | 0.000 | 26082.813 |