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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 | -137.2950645 | -137.6337334 | 0.3386689 | 0.0000000 | 137.6337334 | ||||||
cm-1 | 860.7 | 642.8 | 217.9 | ||||||||
eV | -3735.989 | 0.107 | -3735.882 | -3745.204 | 0.080 | -3745.125 | 9.216 | 0.027 | 9.243 | 0.000 | 3745.204 |