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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 | -93.7371786 | -94.0496388 | 0.3124602 | 0.0000000 | 94.0496388 | ||||||
cm-1 | 7829.6 | 8554.3 | -724.6 | ||||||||
eV | -2550.718 | 0.971 | -2549.748 | -2559.221 | 1.061 | -2558.160 | 8.502 | -0.090 | 8.413 | 0.000 | 2559.221 |