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DC13 results

Density functional: LC-ωhPBE

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 1.34 1.60 1.40
2 c20cage c20bowl -1 1 -7.7 6.81 10.18 12.06
3 heptatriyne heptahexaene 1 -1 -15.2 -1.84 -1.86 -1.73
4 tmethen omcb -2 1 -18.8 2.19 -8.55 -7.76
5 ISO_E35 ISO_P35 1 -1 -22.9 -28.47 -28.74 -30.32
6 carbooxo2 carbooxo1 -1 1 -25.7 26.97 26.33 26.41
7 ethen ch2n2 13dip -1 -1 1 -38.9 -6.88 -8.38 -9.10
8 be4 be 1 -4 -92.0 -6.25 -6.31 -9.37
9 s2 s8 -4 1 -106.0 14.01 8.82 -0.48
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 -23.67 -24.05 -23.64
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -10.07 -10.74 -11.33
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 -9.78 -11.09 -11.10
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -3.33 1.63 4.81
MD -3.00 -3.94 -4.63
MAD 10.89 11.41 11.50
RMSD 14.26 14.44 14.76