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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 | -261.6635865 | -262.0176295 | 0.3540430 | 0.0000000 | 262.0176295 | ||||||
cm-1 | 74.0 | 259.8 | -185.9 | ||||||||
eV | -7120.228 | 0.009 | -7120.219 | -7129.862 | 0.032 | -7129.830 | 9.634 | -0.023 | 9.611 | 0.000 | 7129.862 |