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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 | -341.6336441 | -341.9867247 | 0.3530805 | 0.0000000 | 341.9867247 | ||||||
cm-1 | 2926.4 | 2897.5 | 28.9 | ||||||||
eV | -9296.324 | 0.363 | -9295.961 | -9305.932 | 0.359 | -9305.573 | 9.608 | 0.004 | 9.611 | 0.000 | 9305.932 |