Molecular insights into odorant recognition: rotational and docking studies of 3-methylcyclopentane-1, 2-dione and its monohydrate

Tables S1 Geometries and parameters of structures IV, V and VI of MCPD calculated at CAM-B3LYP-D3(BJ)/aug-cc-pVTZ. Tables S2-S3 Experimental transition frequencies of MCPD and MCPD-d1(OD). Tables S4-S11 Experimental transition frequencies of C1, C2, C3, C4, C5, C6, O7 and O8 isotopologues of MCPD. Table S12 Experimental spectroscopic parameters of the singly substituted isotopologues in natural abundance. Table S13 The coordinates of all heavy atoms and the H atom of the O-H group of conformers I (rs and re) and III (re) of MCPD. Table S14 The r0-, rs- and the re-structures (CAM-B3LYP-D3(BJ)/aug-cc-pVTZ) of conformer I of MCPD. Table S15 The Cartesian coordinates of conformer I of MCPD at the CAM-B3LYP-D3(BJ)/aug-cc-pVTZ level of theory. Tables S16-S23 Experimental transition frequencies of MCPD-H2O, MCPD-H218O, MCPD-DOH, MCPD-HOD, MCPD-D2O, MCPD-d1(OD)-DOH, MCPD-d1(OD)-HOD and MCPD-d1(OD)-D2O. Tables S24-S25 Experimental spectroscopic parameters of MCPD-DOH, MCPD-HOD, MCPD-H218O, MCPD-d1(OD)-DOH, MCPD-d1(OD)-HOD and MCPD-d1(OD)-D2O. Table S26 The re (CAM-B3LYP-D3(BJ)/aug-cc-pVTZ) and rs coordinates of water in MCPD-H2O. Table S27 The r0- and the re-structures (CAM-B3LYP-D3(BJ)/aug-cc-pVTZ) of MCPD-H2O. Table S28 The Cartesian coordinates of isomer I of MCPD-H2O at the CAM-B3LYP-D3(BJ)/aug-cc-pVTZ level of theory.