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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 | -174.8293849 | -175.3022957 | 0.4729109 | 0.0000000 | 175.3022957 | ||||||
cm-1 | 1481.1 | 1666.0 | -184.8 | ||||||||
eV | -4757.350 | 0.184 | -4757.166 | -4770.218 | 0.207 | -4770.012 | 12.869 | -0.023 | 12.846 | 0.000 | 4770.218 |