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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 | -138.4017335 | -138.7149780 | 0.3132445 | 0.0000000 | 138.7149780 | ||||||
cm-1 | 5724.2 | 5290.9 | 433.4 | ||||||||
eV | -3766.103 | 0.710 | -3765.393 | -3774.627 | 0.656 | -3773.971 | 8.524 | 0.054 | 8.578 | 0.000 | 3774.627 |