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PX13 results

Density functional: B2PLYP

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 -1.03 -1.22 -1.38
2 nh3_3 nh3_3_ts -1 1 46.9 -1.67 -1.92 -2.30
3 nh3_4 nh3_4_ts -1 1 48.4 -1.60 -2.27 -2.56
4 h2o_2 h2o_2_ts -1 1 48.6 -1.86 -1.76 -1.98
5 h2o_3 h2o_3_ts -1 1 29.8 -2.18 -2.07 -2.37
6 h2o_4 h2o_4_ts -1 1 26.6 -2.66 -2.83 -3.01
7 h2o_5 h2o_5_ts -1 1 30.1 -3.08 -3.12 -3.58
8 h2o_6 h2o_6_ts -1 1 35.1 -3.58 -3.60 -4.15
9 hf_2 hf_2_ts -1 1 42.3 -2.37 -2.17 -2.41
10 hf_3 hf_3_ts -1 1 20.7 -2.54 -2.37 -2.57
11 hf_4 hf_4_ts -1 1 14.7 -2.67 -2.79 -2.76
12 hf_5 hf_5_ts -1 1 14.6 -2.93 -2.91 -3.10
13 hf_6 hf_6_ts -1 1 16.6 -3.31 -3.25 -3.52
MD -2.42 -2.48 -2.74
MAD 2.42 2.48 2.74
RMSD 2.52 2.57 2.83