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Thermochemical Trends in Carbon Chain Molecules HC2kH/HC2k-1H(k=1-6) Studied by Explicitly Correlated CCSD(T)-F12b Composite Methods

Lam, CS; Lau, KC

Lau, KC (corresponding author), City Univ Hong Kong, Dept Chem, Kowloon, Hong Kong, Peoples R China.

JOURNAL OF PHYSICAL CHEMISTRY A, 2021; 125 (24): 5385

Abstract

We present a composite procedure based on explicitly correlated CCSD(T)-F12 calculations for accurate energetic predictions for carbon chain P molecul......

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