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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 | -397.8329119 | -398.1884396 | 0.3555277 | 0.0000000 | 398.1884396 | ||||||
cm-1 | 1245.1 | 1280.5 | -35.4 | ||||||||
eV | -10825.584 | 0.154 | -10825.430 | -10835.258 | 0.159 | -10835.100 | 9.674 | -0.004 | 9.670 | 0.000 | 10835.258 |