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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 | -470.3811876 | -470.7085000 | 0.3273124 | 0.0000000 | 470.7085000 | ||||||
cm-1 | 2493.8 | 2626.7 | -132.9 | ||||||||
eV | -12799.723 | 0.309 | -12799.414 | -12808.630 | 0.326 | -12808.304 | 8.907 | -0.016 | 8.890 | 0.000 | 12808.630 |