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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 | -15.4033735 | -15.8277403 | 0.4243668 | 0.0000000 | 15.8277403 | ||||||
cm-1 | 1894.4 | 2755.9 | -861.5 | ||||||||
eV | -419.147 | 0.235 | -418.912 | -430.695 | 0.342 | -430.353 | 11.548 | -0.107 | 11.441 | 0.000 | 430.695 |