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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 | -397.8408292 | -398.2118064 | 0.3709772 | 0.0000000 | 398.2118064 | ||||||
cm-1 | 1244.9 | 1314.4 | -69.5 | ||||||||
eV | -10825.800 | 0.154 | -10825.645 | -10835.894 | 0.163 | -10835.731 | 10.095 | -0.009 | 10.086 | 0.000 | 10835.894 |