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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 | -184.0837838 | -184.5541403 | 0.4703564 | 0.0000000 | 184.5541403 | ||||||
cm-1 | 1978.1 | 2435.7 | -457.6 | ||||||||
eV | -5009.175 | 0.245 | -5008.929 | -5021.974 | 0.302 | -5021.672 | 12.799 | -0.057 | 12.742 | 0.000 | 5021.974 |