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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 | -5144.6898922 | -5145.0778797 | 0.3879875 | 0.0000000 | 5145.0778797 | ||||||
cm-1 | 171.6 | 152.8 | 18.8 | ||||||||
eV | -139994.131 | 0.021 | -139994.110 | -140004.689 | 0.019 | -140004.670 | 10.558 | 0.002 | 10.560 | 0.000 | 140004.689 |