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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 | -130.0555956 | -130.4270756 | 0.3714800 | 0.0000000 | 130.4270756 | ||||||
cm-1 | 3083.2 | 3131.9 | -48.7 | ||||||||
eV | -3538.993 | 0.382 | -3538.610 | -3549.101 | 0.388 | -3548.713 | 10.108 | -0.006 | 10.102 | 0.000 | 3549.101 |