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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 | -958.3929632 | -958.6987589 | 0.3057956 | 0.0000000 | 958.6987589 | ||||||
cm-1 | 3730.4 | 3334.8 | 395.6 | ||||||||
eV | -26079.199 | 0.463 | -26078.736 | -26087.520 | 0.413 | -26087.106 | 8.321 | 0.049 | 8.370 | 0.000 | 26087.520 |