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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 | -534.2155454 | -534.5977746 | 0.3822292 | 0.0000000 | 534.5977746 | ||||||
cm-1 | 415.0 | 368.4 | 46.7 | ||||||||
eV | -14536.744 | 0.051 | -14536.693 | -14547.145 | 0.046 | -14547.100 | 10.401 | 0.006 | 10.407 | 0.000 | 14547.145 |