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.