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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 | -2571.8690441 | -2572.3031399 | 0.4340958 | 0.0000000 | 2572.3031399 | ||||||
cm-1 | 1151.5 | 1284.6 | -133.1 | ||||||||
eV | -69984.116 | 0.143 | -69983.973 | -69995.928 | 0.159 | -69995.769 | 11.812 | -0.017 | 11.796 | 0.000 | 69995.928 |