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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 | -94.3066406 | -94.6693976 | 0.3627570 | -94.2800294 | 0.3893682 | ||||||
cm-1 | 7629.4 | 8439.9 | -810.5 | ||||||||
eV | -2566.214 | 0.946 | -2565.268 | -2576.085 | 1.046 | -2575.039 | 9.871 | -0.100 | 9.771 | -2565.490 | 10.595 |