Table 2 Comparison of chemical reaction energy in (kcal/mol) for AE calculations and MP2 theory with and without vdW interactions.
From: DFT and quantum mechanical investigation of polyethylene and polypropylene monomers
Without vdW | With vdW | |||
|---|---|---|---|---|
\(\Delta G\) (kcal/mol) | \(\Delta G^\ddagger\) (kcal/mol) | \(\Delta G\) (kcal/mol) | \(\Delta G^\ddagger\) (kcal/mol) | |
AE/6-31G* | − 27.70 | 37.94 | − 28.53 | 37.09 |
AE/6-311++G** | − 16.55 | 44.32 | − 17.40 | 43.45 |
AE/aug-cc-pVDZ | – | – | − 17.77 | 42.20 |
MP2/6-31G** | − 7.82 | 71.33 | − 8.66 | 83.85 |
MP2/aug-cc-pVDZ | − 3.64 | 86.34 | − 4.45 | 85.49 |
