Table 1 Comparison of chemical reaction energy in (kcal/mol) for GGA Approximations with and without vdW interactions.
From: DFT and quantum mechanical investigation of polyethylene and polypropylene monomers
Without vdW | With vdW | |||
|---|---|---|---|---|
GGA approximation | \(\Delta G\) (kcal/mol) | \(\Delta G^\ddagger\) (kcal/mol) | \(\Delta G\) (kcal/mol) | \(\Delta G^\ddagger\)(kcal/mol) |
PBE | − 15.59 | 48.69 | − 16.48 | 47.79 |
BP | − 15.81 | 48.08 | − 14.78 | 49.09 |
