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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 | -15.4828855 | -15.9044630 | 0.4215775 | 0.0000000 | 15.9044630 | ||||||
cm-1 | 1852.4 | 2746.2 | -893.8 | ||||||||
eV | -421.311 | 0.230 | -421.081 | -432.782 | 0.340 | -432.442 | 11.472 | -0.111 | 11.361 | 0.000 | 432.782 |