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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 | -317.0545335 | -317.4257108 | 0.3711773 | 0.0000000 | 317.4257108 | ||||||
cm-1 | 492.5 | 470.6 | 21.8 | ||||||||
eV | -8627.493 | 0.061 | -8627.432 | -8637.593 | 0.058 | -8637.535 | 10.100 | 0.003 | 10.103 | 0.000 | 8637.593 |