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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 | -1418.3558588 | -1418.6437512 | 0.2878923 | 0.0000000 | 1418.6437512 | ||||||
cm-1 | 1818.4 | 1466.3 | 352.0 | ||||||||
eV | -38595.426 | 0.225 | -38595.200 | -38603.260 | 0.182 | -38603.078 | 7.834 | 0.044 | 7.878 | 0.000 | 38603.260 |