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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 | -398.9872986 | -399.0270966 | 0.0397980 | 0.0000000 | 399.0270966 | ||||||
cm-1 | 89.4 | 167.6 | -78.2 | ||||||||
eV | -10856.997 | 0.011 | -10856.985 | -10858.079 | 0.021 | -10858.059 | 1.083 | -0.010 | 1.073 | 0.000 | 10858.079 |