back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to DC13 main page   back to mPW1PW91 main page

DC13 results

Density functional: mPW1PW91

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 1.06 1.35 1.13
2 c20cage c20bowl -1 1 -7.7 3.23 6.79 10.03
3 heptatriyne heptahexaene 1 -1 -15.2 8.01 7.99 8.14
4 tmethen omcb -2 1 -18.8 13.78 1.39 1.35
5 ISO_E35 ISO_P35 1 -1 -22.9 -3.88 -4.38 -6.27
6 carbooxo2 carbooxo1 -1 1 -25.7 19.72 18.88 19.01
7 ethen ch2n2 13dip -1 -1 1 -38.9 0.98 -0.76 -1.86
8 be4 be 1 -4 -92.0 -17.63 -17.69 -21.42
9 s2 s8 -4 1 -106.0 14.14 8.24 -3.62
10 ISO_C8H8_1 ISO_C8H8_41 -1 1 109.92 -2.98 -3.48 -2.99
11 o3 c2h2 o3_c2h2_add -1 -1 1 -65.3 -7.18 -7.94 -8.80
12 o3 c2h4 o3_c2h4_add -1 -1 1 -58.7 -4.35 -5.86 -6.06
13 C6Cl6 HCL C6H6 CL2 -1 -6 1 6 152.6 -14.74 -9.35 -4.58
MD 0.78 -0.37 -1.23
MAD 8.59 7.24 7.33
RMSD 10.66 9.06 9.57