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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 | -75.3756445 | -75.8088059 | 0.4331614 | 0.0000000 | 75.8088059 | ||||||
cm-1 | 648.9 | 885.9 | -237.0 | ||||||||
eV | -2051.076 | 0.080 | -2050.995 | -2062.863 | 0.110 | -2062.753 | 11.787 | -0.029 | 11.758 | 0.000 | 2062.863 |