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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 | -5147.0798355 | -5147.4604916 | 0.3806562 | 0.0000000 | 5147.4604916 | ||||||
cm-1 | 171.4 | 152.8 | 18.7 | ||||||||
eV | -140059.165 | 0.021 | -140059.144 | -140069.523 | 0.019 | -140069.504 | 10.358 | 0.002 | 10.360 | 0.000 | 140069.523 |