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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 | -138.3903892 | -138.7030711 | 0.3126819 | 0.0000000 | 138.7030711 | ||||||
cm-1 | 5758.8 | 5288.1 | 470.7 | ||||||||
eV | -3765.794 | 0.714 | -3765.080 | -3774.303 | 0.656 | -3773.647 | 8.509 | 0.058 | 8.567 | 0.000 | 3774.303 |