Pub. Date : 2008 Aug
PMID : 26631697
1 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | We find that nom-CPO level captures the bulk of the static correlation energy, and MRMP2/nom-CPO calculations have an average error of only 1.4 kcal/mol in barrier heights, which may be compared to 5.0 kcal/mol for single-reference MP2 theory, 2.5 kcal/mol for CCSD, and 4.1 and 1.0 kcal/mol for the B3LYP and M06-2X density functionals, respectively. | ccsd | carboxypeptidase O | Homo sapiens |