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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 | -138.7505277 | -139.0790705 | 0.3285428 | 0.0000000 | 139.0790705 | ||||||
cm-1 | 5708.5 | 5202.1 | 506.4 | ||||||||
eV | -3775.594 | 0.708 | -3774.886 | -3784.534 | 0.645 | -3783.889 | 8.940 | 0.063 | 9.003 | 0.000 | 3784.534 |