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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 | -540.0001430 | -540.3225810 | 0.3224380 | 0.0000000 | 540.3225810 | ||||||
cm-1 | 1164.5 | 964.2 | 200.3 | ||||||||
eV | -14694.151 | 0.144 | -14694.007 | -14702.925 | 0.120 | -14702.806 | 8.774 | 0.025 | 8.799 | 0.000 | 14702.925 |