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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 | -435.5850660 | -435.9992710 | 0.4142050 | 0.0000000 | 435.9992710 | ||||||
cm-1 | 681.5 | 621.1 | 60.4 | ||||||||
eV | -11852.872 | 0.084 | -11852.788 | -11864.144 | 0.077 | -11864.067 | 11.271 | 0.007 | 11.279 | 0.000 | 11864.144 |