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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 | -138.6692012 | -138.9981290 | 0.3289278 | 0.0000000 | 138.9981290 | ||||||
cm-1 | 5962.7 | 5453.1 | 509.5 | ||||||||
eV | -3773.381 | 0.739 | -3772.642 | -3782.331 | 0.676 | -3781.655 | 8.951 | 0.063 | 9.014 | 0.000 | 3782.331 |