Structure and Atomization Energy

Exploring Chemistry with Electronic Structure Methods 

All jobs were run using the 6-31G(d) basis set. Our results are summarized in the following table, which also presents HF and MP2 values for comparison  

Method Carbon Dioxide R(00) E ZPE Carbon E Oxygen E Do (kcal A(Exp) -moT ) 

The carbon dioxide zero-point energies in the table are scaled, using the scaling factors listed on page 64.  

All of the predicted structures are at least reasonably good. The two hybrid functionals produce the best structures, in excellent agreement with the experimental geometry. The SVWN and SVWNS functionals both produce good structures, while the BLYP geometry is the least accurate. 

---