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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 | -75.4216171 | -75.8529633 | 0.4313462 | 0.0000000 | 75.8529633 | ||||||
cm-1 | 678.0 | 940.2 | -262.2 | ||||||||
eV | -2052.327 | 0.084 | -2052.243 | -2064.064 | 0.117 | -2063.948 | 11.738 | -0.033 | 11.705 | 0.000 | 2064.064 |