| 3-site model | 4-site | 5-site | |||
| TIP3P[1] | TIP4P[2] | TIP4P/2005[3] | TIP5P[4] | TIP5P-E[5] | |
| qH / e | 0.417 | 0.520 | 0.5564 | 0.241 | 0.241 |
| σ / Å | 3.15601 | 3.15365 | 3.1589 | 3.12 | 3.097 |
| ε/ kcal mol-1 | 0.1521 | 0.1550 | 0.18520 | 0.16 | 0.178 |
| rOH / Å | 0.9572 | 0.9572 | 0.9572 | 0.9572 | 0.9572 |
| θHOH / deg | 104.52 | 104.52 | 104.52 | 104.52 | 104.52 |
| rOL / Å | 0.15 | 0.1546 | 0.70 | 0.70 | |
| θLOL / deg | 109.47 | 109.47 | |||
REFERENCES
[1]
[2]
[3]
[4]
[5]
Copyleft: K. Himoto
