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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 | -138.4068200 | -138.7303416 | 0.3235216 | 0.0000000 | 138.7303416 | ||||||
cm-1 | 5723.5 | 5282.3 | 441.2 | ||||||||
eV | -3766.241 | 0.710 | -3765.531 | -3775.045 | 0.655 | -3774.390 | 8.803 | 0.055 | 8.858 | 0.000 | 3775.045 |