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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 | -14.8092243 | -14.9965090 | 0.1872847 | 0.0000000 | 14.9965090 | ||||||
cm-1 | 120.3 | 162.0 | -41.7 | ||||||||
eV | -402.979 | 0.015 | -402.965 | -408.076 | 0.020 | -408.056 | 5.096 | -0.005 | 5.091 | 0.000 | 408.076 |