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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 | -61.8860212 | -62.2765032 | 0.3904820 | 0.0000000 | 62.2765032 | ||||||
cm-1 | 525.8 | 525.5 | 0.3 | ||||||||
eV | -1684.004 | 0.065 | -1683.939 | -1694.630 | 0.065 | -1694.565 | 10.626 | 0.000 | 10.626 | 0.000 | 1694.630 |