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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 | -89.3636485 | -89.7173914 | 0.3537429 | 0.0000000 | 89.7173914 | ||||||
cm-1 | 576.2 | 671.0 | -94.8 | ||||||||
eV | -2431.709 | 0.071 | -2431.637 | -2441.334 | 0.083 | -2441.251 | 9.626 | -0.012 | 9.614 | 0.000 | 2441.334 |