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Density functional: MPW1B95

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 nh3_2 nh3_2_ts -1 1 59.3 -1.50 -1.72 -1.67
2 nh3_3 nh3_3_ts -1 1 46.9 -1.75 -2.03 -2.05
3 nh3_4 nh3_4_ts -1 1 48.4 -0.76 -1.46 -1.32
4 h2o_2 h2o_2_ts -1 1 48.6 -2.50 -2.41 -2.55
5 h2o_3 h2o_3_ts -1 1 29.8 -2.16 -2.07 -2.23
6 h2o_4 h2o_4_ts -1 1 26.6 -2.12 -2.34 -2.28
7 h2o_5 h2o_5_ts -1 1 30.1 -2.22 -2.23 -2.51
8 h2o_6 h2o_6_ts -1 1 35.1 -2.74 -2.72 -3.12
9 hf_2 hf_2_ts -1 1 42.3 -3.14 -2.93 -3.15
10 hf_3 hf_3_ts -1 1 20.7 -2.76 -2.59 -2.76
11 hf_4 hf_4_ts -1 1 14.7 -2.45 -2.61 -2.48
12 hf_5 hf_5_ts -1 1 14.6 -2.64 -2.61 -2.72
13 hf_6 hf_6_ts -1 1 16.6 -3.14 -3.05 -3.27
MD -2.30 -2.37 -2.47
MAD 2.30 2.37 2.47
RMSD 2.39 2.41 2.53