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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 | -68.9078429 | -69.2311093 | 0.3232664 | 0.0000000 | 69.2311093 | ||||||
cm-1 | 458.2 | 447.4 | 10.8 | ||||||||
eV | -1875.078 | 0.057 | -1875.021 | -1883.874 | 0.055 | -1883.819 | 8.797 | 0.001 | 8.798 | 0.000 | 1883.874 |