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PX13 results

Density functional: BLYP

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 3.62 3.37 3.01
2 nh3_3 nh3_3_ts -1 1 46.9 4.08 3.74 2.98
3 nh3_4 nh3_4_ts -1 1 48.4 4.09 3.13 2.46
4 h2o_2 h2o_2_ts -1 1 48.6 4.00 4.17 3.77
5 h2o_3 h2o_3_ts -1 1 29.8 3.04 3.22 2.67
6 h2o_4 h2o_4_ts -1 1 26.6 2.86 2.66 2.25
7 h2o_5 h2o_5_ts -1 1 30.1 3.05 2.95 2.21
8 h2o_6 h2o_6_ts -1 1 35.1 3.38 3.28 2.43
9 hf_2 hf_2_ts -1 1 42.3 2.83 3.13 2.77
10 hf_3 hf_3_ts -1 1 20.7 1.42 1.66 1.35
11 hf_4 hf_4_ts -1 1 14.7 0.86 0.73 0.69
12 hf_5 hf_5_ts -1 1 14.6 0.61 0.62 0.33
13 hf_6 hf_6_ts -1 1 16.6 0.54 0.58 0.18
MD 2.65 2.56 2.08
MAD 2.65 2.56 2.08
RMSD 2.94 2.82 2.34