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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 | -94.2677501 | -94.6306930 | 0.3629429 | 0.0000000 | 94.6306930 | ||||||
cm-1 | 7915.4 | 8742.6 | -827.2 | ||||||||
eV | -2565.156 | 0.981 | -2564.175 | -2575.032 | 1.084 | -2573.948 | 9.876 | -0.103 | 9.774 | 0.000 | 2575.032 |