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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 | -153.2878978 | -153.6550567 | 0.3671588 | 0.0000000 | 153.6550567 | ||||||
cm-1 | 11141.1 | 11682.6 | -541.4 | ||||||||
eV | -4171.176 | 1.381 | -4169.795 | -4181.167 | 1.448 | -4179.718 | 9.991 | -0.067 | 9.924 | 0.000 | 4181.167 |