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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 | -17.8136366 | -18.1162425 | 0.3026059 | 0.0000000 | 18.1162425 | ||||||
cm-1 | 9149.1 | 8472.8 | 676.3 | ||||||||
eV | -484.734 | 1.134 | -483.599 | -492.968 | 1.050 | -491.918 | 8.234 | 0.084 | 8.318 | 0.000 | 492.968 |