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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 | -170.5165831 | -170.9001612 | 0.3835781 | 0.0000000 | 170.9001612 | ||||||
cm-1 | 10333.7 | 10736.3 | -402.6 | ||||||||
eV | -4639.992 | 1.281 | -4638.711 | -4650.430 | 1.331 | -4649.099 | 10.438 | -0.050 | 10.388 | 0.000 | 4650.430 |