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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 | -5094.3247083 | -5094.6273445 | 0.3026362 | 0.0000000 | 5094.6273445 | ||||||
cm-1 | 181.6 | 175.0 | 6.7 | ||||||||
eV | -138623.625 | 0.023 | -138623.603 | -138631.860 | 0.022 | -138631.839 | 8.235 | 0.001 | 8.236 | 0.000 | 138631.860 |