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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 | -16.6871029 | -17.0382471 | 0.3511442 | 0.0000000 | 17.0382471 | ||||||
cm-1 | 8053.1 | 8410.8 | -357.7 | ||||||||
eV | -454.079 | 0.998 | -453.081 | -463.634 | 1.043 | -462.591 | 9.555 | -0.044 | 9.511 | 0.000 | 463.634 |