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DC13 results

Density functional: PBE1KCIS

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 1.19 1.53 1.21
2 c20cage c20bowl -1 1 -7.7 0.89 6.46 7.69
3 heptatriyne heptahexaene 1 -1 -15.2 8.82 8.79 8.97
4 tmethen omcb -2 1 -18.8 15.23 3.66 4.64
5 ISO_E35 ISO_P35 1 -1 -22.9 -0.77 -1.34 -3.27
6 carbooxo2 carbooxo1 -1 1 -25.7 21.18 20.27 20.74
7 ethen ch2n2 13dip -1 -1 1 -38.9 3.32 1.52 0.78
8 be4 be 1 -4 -92.0 -25.31 -25.39 -31.40
9 s2 s8 -4 1 -106.0 10.99 4.69 -11.57
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 -1.70 -2.44 -1.78
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -2.63 -3.38 -4.12
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 0.49 -1.05 -1.00
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -10.59 -5.00 -0.58
MD 1.62 0.64 -0.74
MAD 7.93 6.58 7.52
RMSD 11.29 9.84 11.59