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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 | -587.9596595 | -588.2912873 | 0.3316278 | 0.0000000 | 588.2912873 | ||||||
cm-1 | 1970.9 | 1731.3 | 239.7 | ||||||||
eV | -15999.196 | 0.244 | -15998.952 | -16008.220 | 0.215 | -16008.005 | 9.024 | 0.030 | 9.054 | 0.000 | 16008.220 |