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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 | -16.6671403 | -17.0136793 | 0.3465391 | 0.0000000 | 17.0136793 | ||||||
cm-1 | 8104.5 | 8397.9 | -293.4 | ||||||||
eV | -453.536 | 1.005 | -452.531 | -462.966 | 1.041 | -461.925 | 9.430 | -0.036 | 9.393 | 0.000 | 462.966 |