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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 | -243.2953926 | -243.5540824 | 0.2586897 | 0.0000000 | 243.5540824 | ||||||
cm-1 | 2503.1 | 2183.9 | 319.2 | ||||||||
eV | -6620.404 | 0.310 | -6620.094 | -6627.444 | 0.271 | -6627.173 | 7.039 | 0.040 | 7.079 | 0.000 | 6627.444 |