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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 | -857.7099011 | -858.0570012 | 0.3471001 | 0.0000000 | 858.0570012 | ||||||
cm-1 | 331.0 | 277.6 | 53.3 | ||||||||
eV | -23339.473 | 0.041 | -23339.432 | -23348.918 | 0.034 | -23348.884 | 9.445 | 0.007 | 9.452 | 0.000 | 23348.918 |