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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 | -15.4539494 | -15.8745267 | 0.4205773 | 0.0000000 | 15.8745267 | ||||||
cm-1 | 1788.0 | 2780.6 | -992.6 | ||||||||
eV | -420.523 | 0.222 | -420.302 | -431.968 | 0.345 | -431.623 | 11.444 | -0.123 | 11.321 | 0.000 | 431.968 |