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DC13 results

Density functional: B97-1

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 1.48 1.79 1.50
2 c20cage c20bowl -1 1 -7.7 -8.31 -3.21 -2.27
3 heptatriyne heptahexaene 1 -1 -15.2 9.16 9.14 9.29
4 tmethen omcb -2 1 -18.8 15.47 4.88 5.76
5 ISO_E35 ISO_P35 1 -1 -22.9 10.57 10.06 8.31
6 carbooxo2 carbooxo1 -1 1 -25.7 7.73 6.91 7.35
7 ethen ch2n2 13dip -1 -1 1 -38.9 3.89 2.25 1.54
8 be4 be 1 -4 -92.0 -6.21 -6.28 -11.49
9 s2 s8 -4 1 -106.0 10.99 5.22 -8.23
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 2.44 1.77 2.35
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -3.98 -4.67 -5.36
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 -1.07 -2.48 -2.45
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -25.46 -20.34 -16.78
MD 1.29 0.39 -0.81
MAD 8.21 6.08 6.36
RMSD 10.42 7.78 7.72