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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 | -322.3433692 | -322.5308647 | 0.1874955 | 0.0000000 | 322.5308647 | ||||||
cm-1 | 55.9 | 76.8 | -20.9 | ||||||||
eV | -8771.409 | 0.007 | -8771.402 | -8776.511 | 0.010 | -8776.502 | 5.102 | -0.003 | 5.099 | 0.000 | 8776.511 |