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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 | -3.2949037 | -3.6442539 | 0.3493502 | 0.0000000 | 3.6442539 | ||||||
cm-1 | 2843.9 | 3804.1 | -960.2 | ||||||||
eV | -89.659 | 0.353 | -89.306 | -99.165 | 0.472 | -98.694 | 9.506 | -0.119 | 9.387 | 0.000 | 99.165 |