Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

- MP2/CBS enthalpy for water interacting with CuBTC agrees with experimental result.
- B2PLYP-D yields the best energetic data for the water-CuBTC system.
- M05-2X yields the best geometric data for the water-CuBTC system.
- M06-L and LC-BLYP provide very good calculated data at low computational cost.