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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 | -16.9700527 | -17.3307551 | 0.3607024 | 0.0000000 | 17.3307551 | ||||||
cm-1 | 7649.3 | 8439.4 | -790.1 | ||||||||
eV | -461.779 | 0.948 | -460.830 | -471.594 | 1.046 | -470.547 | 9.815 | -0.098 | 9.717 | 0.000 | 471.594 |