From: A new topological descriptor for water network structure
Model | \(q/e\) | l/Å | z/Å | \(\theta_{LJ} /\) ° | σLJ/Å | \(\epsilon_{LJ}/{\text{kJmol}}^{- 1}\) | \(n_{atom}\) |
---|---|---|---|---|---|---|---|
TIP3P | 0.4170 | 0.9572 | N/A | 104.52 | 3.15061 | 0.636 | 4287 |
TIP4P/Ew | 0.5242 | 0.9572 | 0.1250 | 104.52 | 3.16345 | 0.681 | 4254 |
SPC/E | 0.4238 | 1.0000 | N/A | 109.47 | 3.16600 | 0.890 | 4287 |
OPC | 0.6971 | 0.8724 | 0.1594 | 103.60 | 3.16655 | 0.89036 | 4302 |
SW | – | – | – | – | – | – | 512 |