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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 | -94.1821745 | -94.5417966 | 0.3596221 | 0.0000000 | 94.5417966 | ||||||
cm-1 | 7585.7 | 8402.0 | -816.3 | ||||||||
eV | -2562.827 | 0.941 | -2561.887 | -2572.613 | 1.042 | -2571.571 | 9.786 | -0.101 | 9.685 | 0.000 | 2572.613 |