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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 | -110.2390683 | -110.5809089 | 0.3418405 | 0.0000000 | 110.5809089 | ||||||
cm-1 | 5835.6 | 6267.6 | -432.0 | ||||||||
eV | -2999.758 | 0.724 | -2999.034 | -3009.060 | 0.777 | -3008.282 | 9.302 | -0.054 | 9.248 | 0.000 | 3009.060 |