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. 2017 Dec 4;9(8):2065–2073. doi: 10.1039/c7sc04205a

Table 1. The percentage (%) of hydrogen-bond configurations: double-donor (DD), single-donor (SD), and non-donor (ND) configurations in liquid water from different methods.

Type Exp a Method
CCD b MP2 c SPCFW CPMD d
DD 15 ± 25 50 53 70 79
SD 80 ± 20 42 40 27 20
ND 5 ± 5 8 7 3 1

aThe experimentally fitted percentage of hydrogen-bond configurations in liquid water from ref. 18.

bThe EE-GMF approach at the CCD/aug-cc-pVDZ level from this study.

cThe EE-GMF approach at the MP2/aug-cc-pVDZ level from ref. 53.

dCPMD simulation results (using PBE0+TS-vdW(SC)) from ref. 47, which utilized the same definition of hydrogen bonds as this study.