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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 | -15.4958852 | -15.9200421 | 0.4241569 | 0.0000000 | 15.9200421 | ||||||
cm-1 | 1739.2 | 2809.0 | -1069.7 | ||||||||
eV | -421.664 | 0.216 | -421.449 | -433.206 | 0.348 | -432.858 | 11.542 | -0.133 | 11.409 | 0.000 | 433.206 |