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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 | -138.6724187 | -138.9961729 | 0.3237542 | 0.0000000 | 138.9961729 | ||||||
cm-1 | 5976.1 | 5472.3 | 503.8 | ||||||||
eV | -3773.468 | 0.741 | -3772.727 | -3782.278 | 0.678 | -3781.600 | 8.810 | 0.062 | 8.872 | 0.000 | 3782.278 |