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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 | -321.3351173 | -321.8669844 | 0.5318670 | 0.0000000 | 321.8669844 | ||||||
cm-1 | 2216.3 | 2750.0 | -533.7 | ||||||||
eV | -8743.973 | 0.275 | -8743.698 | -8758.446 | 0.341 | -8758.105 | 14.473 | -0.066 | 14.407 | 0.000 | 8758.446 |