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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 | -75.8200967 | -76.2763935 | 0.4562968 | 0.0000000 | 76.2763935 | ||||||
cm-1 | 4101.6 | 4663.6 | -562.0 | ||||||||
eV | -2063.170 | 0.509 | -2062.661 | -2075.586 | 0.578 | -2075.008 | 12.416 | -0.070 | 12.347 | 0.000 | 2075.586 |