TABLE 1.
atom | AM1 | Mulliken//AM1 | NDFDO//AM1 | Mulliken//X-Pol |
---|---|---|---|---|
O1 | −0.411 | −0.408 | −0.410 | −0.404 |
H11 | 0.211 | 0.210 | 0.210 | 0.216 |
H12 | 0.198 | 0.198 | 0.200 | 0.187 |
O2 | −0.402 | −0.404 | −0.400 | −0.403 |
H21 | 0.202 | 0.202 | 0.200 | 0.201 |
H22 | 0.202 | 0.202 | 0.200 | 0.201 |
AM1 denotes the full AM1 calculation for water dimer; Mulliken denotes the result obtained using the Mulliken charge approximation for the MM fragment; NDFDO denotes the result obtained by the buffer zone method of the present article; //AM1 means at the AM1 geometry and //X-Pol means at the X-Pol geometry.