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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 | -2436.6983967 | -2437.0969880 | 0.3985913 | 0.0000000 | 2437.0969880 | ||||||
cm-1 | 516.3 | 481.1 | 35.2 | ||||||||
eV | -66305.935 | 0.064 | -66305.871 | -66316.782 | 0.060 | -66316.722 | 10.846 | 0.004 | 10.851 | 0.000 | 66316.782 |