Errors in Intermolecular Interaction Energies for L7 set (kcal/mol)

(Home - PM7 Accuracy - Manual)

Errors in various methods, relative to CCSD(T)/CBS (all numbers in Kcalmol-1)
System CCSD(T)/CBS value PM7    PM6    PM6-D   PM6-DH2   PM6-DH+   PM6-D3   PM6-D3H4 
Octadecane dimer -11.06 -3.91 9.88 1.09 1.10 1.10 -1.01   1.40
Circumcoronene GC base pair -31.25 -4.62 26.77 0.65 1.00 1.22 5.04 5.62
Guanine trimer -2.40 -4.49 6.61 -1.31 -4.43 -5.58 -0.77 -0.84
Circumcoronene adenine -18.19 -2.56 14.82 -0.55 0.15 0.15 2.13 2.82
Coronene dimer -24.36 -3.86 23.71 1.96 2.37 2.37 7.00 7.42
GC GC base pair stack -14.37 -11.66 7.83 -7.03 -7.84 -8.57 -5.99 -5.04
Phenylalanine residues trimer -25.76 -1.57 -6.48 3.18 1.62 1.54 -0.86 0.66
                         
RMSD: 5.56 15.78 3.09 3.62 4.06 4.09 4.19
MAD or AUE: 4.67 13.73 2.25 2.64 2.93 3.26 3.40
MAX: 11.66   26.77   7.03   7.84   8.57   7.00   7.42

 

 

PM6-DH+: Korth M., Pitonák M., Řezáč, J., Hobza P., "A Transferable H-bonding Correction For Semiempirical Quantum-Chemical Methods", J. Chem. Theory and Computation 6, 344-352 (2010).

PM6-DH2: Řezáč, J., Fanfrlik J., Salahub D., Hobza P., "Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes", J. Chem. Theory and Comp. 5, 1749-1760 (2009).

PM6-D3H4: Řezáč, J. and Hobza, P., "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods",   Journal of Chemical Theory and Computation, 2012 8 (1), 141-151 DOI: 10.1021/ct200751e.