Physical and Theoretical Chemistry

If You Can Imagine It

How much error is associated with electronic structure theory calculations?

There can be a pretty large amount of error associated with these calculations, and the main goal is to keep the errors as consistent as possible and to obtain properties via differences in calculations. For example, the energy of the metal–carbon bond in Cr(CO)6 would be calculated by comparing the energy calculated for Cr(CO)6 to that calculated for Cr(CO)5 and CO separated from one another at infinite distance.


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