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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 | -138.7164041 | -139.0454853 | 0.3290812 | 0.0000000 | 139.0454853 | ||||||
cm-1 | 5972.5 | 5452.3 | 520.2 | ||||||||
eV | -3774.665 | 0.740 | -3773.925 | -3783.620 | 0.676 | -3782.944 | 8.955 | 0.064 | 9.019 | 0.000 | 3783.620 |