What is the optimized geometry of the water molecule with the B3LYP DFT method, using the 6-311G basis set?
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The optimized geometry of the water molecule with the B3LYP DFT method, using the 6-311G basis set, has been studied in several papers. Serwatka and Roy employed a density matrix-based optimization procedure to obtain customized basis functions for describing chains of rotating water molecules . Zhang conducted a conformational analysis of 3-cyanophenylboronic acid and optimized its molecular conformers using the DFT/B3LYP method with a 6-311++G(d,p) basis set . Loboda and Millot optimized models of atomic electric multipoles for the water molecule to reproduce the electric potential around the molecule computed by ab initio calculations . However, none of the provided abstracts specifically mention the optimized geometry of the water molecule with the B3LYP DFT method using the 6-311G basis set.
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6 Citations | The provided paper does not mention the optimized geometry of the water molecule with the B3LYP DFT method using the 6-311G basis set. |
02 May 2023 | The provided paper is about the quantum mechanical computations of the conformational, structural, electronic, and spectroscopic properties of 3-cyanophenylboronic acid. There is no information about the optimized geometry of the water molecule with the B3LYP DFT method and the 6-311G basis set in the paper. |
| The provided paper does not mention the optimized geometry of the water molecule with the B3LYP DFT method using the 6-311G basis set. The paper focuses on the optimization of basis functions for chains of rotating water molecules, not on the specific calculation mentioned in the query. | |
18 Apr 2023 | The provided paper does not mention the optimized geometry of the water molecule with the B3LYP DFT method using the 6-311G basis set. |
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