Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase
(B3LYP/6-311++G(2d,2p)), DFT-D3 (B3LYP/6-311++G(2d,2p)), G4, W1BD, DFTB, and MB-pol calculations. It was found that accounting of the orientational isomerism leads to the values of water cluster gas-phase con