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Density functional: PW6B95

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 ISO_E36 ISO_P36 1 -1 -1.0 0.66 0.82 0.69
2 c20cage c20bowl -1 1 -7.7 -2.63 -0.50 -0.51
3 heptatriyne heptahexaene 1 -1 -15.2 7.37 7.36 7.42
4 tmethen omcb -2 1 -18.8 11.27 4.50 5.83
5 ISO_E35 ISO_P35 1 -1 -22.9 -0.43 -0.53 -1.13
6 carbooxo2 carbooxo1 -1 1 -25.7 17.58 17.15 17.21
7 ethen ch2n2 13dip -1 -1 1 -38.9 5.47 4.56 4.44
8 be4 be 1 -4 -92.0 -13.50 -13.54 -14.94
9 s2 s8 -4 1 -106.0 14.92 11.79 7.02
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 -1.66 -1.90 -1.50
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -5.93 -6.32 -6.49
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 -3.47 -4.25 -4.07
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -17.48 -14.54 -12.96
MD 0.93 0.35 0.08
MAD 7.87 6.75 6.48
RMSD 9.95 8.71 8.36