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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 | -75.8611277 | -76.2577301 | 0.3966024 | 0.0000000 | 76.2577301 | ||||||
cm-1 | 3214.9 | 3535.2 | -320.3 | ||||||||
eV | -2064.286 | 0.399 | -2063.888 | -2075.078 | 0.438 | -2074.640 | 10.792 | -0.040 | 10.752 | 0.000 | 2075.078 |