Application of factorial design for the ab initio study of cis- and trans-1,2 dihaloethylene stabilities
The chemometric technique Two Level Factorial Design was used to evaluate the principal and interaction effects of wave function modifications on calculated energy differences (DE) between the cis and trans isomers of 1,2-dihaloethylenes, C2H2X2 (X=F and Cl). The factorial profile of DE is quite dif...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2000-01-01
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| Series: | Journal of the Brazilian Chemical Society |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532000000300003 |