|
|||||
|
|
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes |
|
| Authors: | Ji&#x;&#x;&#x; Pittner Pavel Hobza |
| Institution: | a Deparment of Complex Molecular Systems, J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 182 23, Prague 8, Czech Republic b Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Complex Molecular Systems and Biomolecules, 16610, Prague 6, Czech Republic |
| Abstract: | The CCSD(T) and CCSDT interaction energies were determined for model planar H-bonded complexes (formamide…formamide, formamidine…formamidine) and stacked complexes (ethylene…ethylene, formaldehyde…formaldehyde). Various basis sets from the 6-31G*(0.25) to aug-cc-pVDZ were used. Difference between CCSD(T) and CCSDT interaction energies were small and become negligible (bellow 0.1 kcal/mol) if the aug-cc-pVDZ (or aug-cc-pVDZ/cc-pVDZ) basis set was applied. This result strongly supports the use of the CCSD(T) method for determination of true stabilization energies of extended complexes. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |