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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 | -243.7900977 | -244.1768077 | 0.3867099 | 0.0000000 | 244.1768077 | ||||||
cm-1 | 3086.9 | 3907.1 | -820.2 | ||||||||
eV | -6633.866 | 0.383 | -6633.483 | -6644.389 | 0.484 | -6643.904 | 10.523 | -0.102 | 10.421 | 0.000 | 6644.389 |