Article ID Journal Published Year Pages File Type
5142488 Arabian Journal of Chemistry 2016 5 Pages PDF
Abstract
Energy is in all cases about 12-15 kcal mol−1. For the LDA (XC potential in SCF) the DZ and TZ2P basis sets have been used. Furthermore, for the GGA(BLYP), GGA(BP) and GGA(PW91) method, the DZ basis set have been just used, due to the cost of calculations. The result showed that surprisingly the simple LDA(TZP) method has the minimum of energy, comparing the others. All the attempts for optimizing the mentioned dimer using B3LYP and OLYP methods failed.
Related Topics
Physical Sciences and Engineering Chemistry Chemistry (General)
Authors
, , ,