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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 | -111.5791136 | -111.8551780 | 0.2760644 | 0.0000000 | 111.8551780 | ||||||
cm-1 | 11151.2 | 11234.4 | -83.3 | ||||||||
eV | -3036.222 | 1.383 | -3034.840 | -3043.734 | 1.393 | -3042.341 | 7.512 | -0.010 | 7.502 | 0.000 | 3043.734 |