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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 | -26.3315240 | -26.7343963 | 0.4028723 | 0.0000000 | 26.7343963 | ||||||
cm-1 | 149.8 | 134.7 | 15.1 | ||||||||
eV | -716.517 | 0.019 | -716.499 | -727.480 | 0.017 | -727.463 | 10.963 | 0.002 | 10.965 | 0.000 | 727.480 |