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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 | -2174.8285794 | -2175.0963915 | 0.2678121 | 0.0000000 | 2175.0963915 | ||||||
cm-1 | 382.9 | 314.1 | 68.8 | ||||||||
eV | -59180.095 | 0.047 | -59180.048 | -59187.383 | 0.039 | -59187.344 | 7.288 | 0.009 | 7.296 | 0.000 | 59187.383 |