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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 | -399.0263922 | -399.0994233 | 0.0730311 | 0.0000000 | 399.0994233 | ||||||
cm-1 | 99.6 | 162.6 | -63.0 | ||||||||
eV | -10858.060 | 0.012 | -10858.048 | -10860.048 | 0.020 | -10860.027 | 1.987 | -0.008 | 1.979 | 0.000 | 10860.048 |