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PX13 results

Density functional: MPWKCIS1K

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 0.23 -0.11 -0.33
2 nh3_3 nh3_3_ts -1 1 46.9 -1.34 -1.79 -2.36
3 nh3_4 nh3_4_ts -1 1 48.4 -0.65 -1.79 -2.19
4 h2o_2 h2o_2_ts -1 1 48.6 0.04 0.20 -0.15
5 h2o_3 h2o_3_ts -1 1 29.8 -1.03 -0.88 -1.35
6 h2o_4 h2o_4_ts -1 1 26.6 -1.45 -1.78 -2.00
7 h2o_5 h2o_5_ts -1 1 30.1 -2.00 -2.05 -2.78
8 h2o_6 h2o_6_ts -1 1 35.1 -2.54 -2.53 -3.42
9 hf_2 hf_2_ts -1 1 42.3 -0.17 0.16 -0.22
10 hf_3 hf_3_ts -1 1 20.7 -1.31 -1.04 -1.35
11 hf_4 hf_4_ts -1 1 14.7 -1.68 -1.91 -1.81
12 hf_5 hf_5_ts -1 1 14.6 -2.10 -2.06 -2.34
13 hf_6 hf_6_ts -1 1 16.6 -2.54 -2.42 -2.86
MD -1.27 -1.38 -1.78
MAD 1.31 1.44 1.78
RMSD 1.55 1.66 2.05