On the interaction in the water-carbon dioxide complex

► The interaction in the water-carbon dioxide complex was investigated. ► The equilibrium geometry of the complex was reproduced and corresponds to the T-shaped structure. ► SIMPER-P is in excellent agreement with CCSD (T) method in the region of the equilibrium geometry. ► The local minimum of the potential energy surface corresponds to the hydrogen-bonded structure. ► The interaction is highly anisotropic.