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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 | -323.1403626 | -323.3456440 | 0.2052814 | 0.0000000 | 323.3456440 | ||||||
cm-1 | 55.0 | 81.4 | -26.5 | ||||||||
eV | -8793.096 | 0.007 | -8793.090 | -8798.682 | 0.010 | -8798.672 | 5.586 | -0.003 | 5.583 | 0.000 | 8798.682 |