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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 | -35.4889016 | -35.7817963 | 0.2928947 | 0.0000000 | 35.7817963 | ||||||
cm-1 | 3745.0 | 3432.9 | 312.1 | ||||||||
eV | -965.702 | 0.464 | -965.238 | -973.672 | 0.426 | -973.247 | 7.970 | 0.039 | 8.009 | 0.000 | 973.672 |