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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 | -299.0291413 | -299.3113744 | 0.2822331 | 0.0000000 | 299.3113744 | ||||||
cm-1 | 387.2 | 349.4 | 37.8 | ||||||||
eV | -8136.997 | 0.048 | -8136.949 | -8144.677 | 0.043 | -8144.633 | 7.680 | 0.005 | 7.685 | 0.000 | 8144.677 |