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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 | -257.0047313 | -257.6698012 | 0.6650698 | 0.0000000 | 257.6698012 | ||||||
cm-1 | 150.1 | 55.0 | 95.1 | ||||||||
eV | -6993.454 | 0.019 | -6993.436 | -7011.552 | 0.007 | -7011.545 | 18.097 | 0.012 | 18.109 | 0.000 | 7011.552 |