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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 | -547.4999106 | -547.9331332 | 0.4332227 | 0.0000000 | 547.9331332 | ||||||
cm-1 | 2368.5 | 1371.5 | 997.0 | ||||||||
eV | -14898.230 | 0.294 | -14897.937 | -14910.019 | 0.170 | -14909.849 | 11.789 | 0.124 | 11.912 | 0.000 | 14910.019 |