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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 | -340.3414735 | -340.7169973 | 0.3755238 | 0.0000000 | 340.7169973 | ||||||
cm-1 | 2671.1 | 2661.0 | 10.1 | ||||||||
eV | -9261.162 | 0.331 | -9260.831 | -9271.381 | 0.330 | -9271.051 | 10.219 | 0.001 | 10.220 | 0.000 | 9271.381 |