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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 | -857.7248123 | -858.0732139 | 0.3484016 | 0.0000000 | 858.0732139 | ||||||
cm-1 | 318.3 | 263.4 | 55.0 | ||||||||
eV | -23339.879 | 0.039 | -23339.840 | -23349.360 | 0.033 | -23349.327 | 9.480 | 0.007 | 9.487 | 0.000 | 23349.360 |