Fig. 4. Transition state for the isomerization of cis-NOO2NO to trans-NOO2NO (step 1.3 of Scheme 1). Drawing produced using VESTA. Angles and distances reported are given for different levels of theory: PBE – ultrasoft pseudopotentials; PBE-ultrasoft pseudopotentials; (B3LYP-6-31-G); [B3LYP-6-311-G-2d]; {B3LYP-cc-pVTZ}; -2d]; {B3LYP-cc-pVTZ}; 〈MP2-cc-pVTZ〉. van der Waals dispersion contribution is included in DFT by means of Grimme-D2 method.MP2-cc-pVTZ-2d]; {B3LYP-cc-pVTZ}; 〈MP2-cc-pVTZ〉. van der Waals dispersion contribution is included in DFT by means of Grimme-D2 method.. van der Waals dispersion contribution is included in DFT by means of Grimme-D2 method.
