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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 | -94.2571827 | -94.6177950 | 0.3606122 | 0.0000000 | 94.6177950 | ||||||
cm-1 | 7638.7 | 8435.7 | -797.0 | ||||||||
eV | -2564.868 | 0.947 | -2563.921 | -2574.681 | 1.046 | -2573.635 | 9.813 | -0.099 | 9.714 | 0.000 | 2574.681 |