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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 | -54.7092231 | -55.2011925 | 0.4919694 | 0.0000000 | 55.2011925 | ||||||
cm-1 | 1443.2 | 1536.9 | -93.7 | ||||||||
eV | -1488.714 | 0.179 | -1488.535 | -1502.101 | 0.191 | -1501.910 | 13.387 | -0.012 | 13.376 | 0.000 | 1502.101 |