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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 | -952.6221989 | -952.9318341 | 0.3096351 | 0.0000000 | 952.9318341 | ||||||
cm-1 | 3596.5 | 3270.0 | 326.6 | ||||||||
eV | -25922.168 | 0.446 | -25921.722 | -25930.594 | 0.405 | -25930.189 | 8.426 | 0.040 | 8.466 | 0.000 | 25930.594 |