TABLE I.
ab initio | A1 | P1 | g03 | A1a | P1a | g03a | |
---|---|---|---|---|---|---|---|
LiH | 5.547 | 5.666 | 5.706 | 5.654 | 5.540 | 5.639 | 5.647 |
HF | 1.843 | 1.873 | 1.818 | 1.835 | 1.842 | 1.847 | 1.841 |
CO | 0.033 | 0.016 | 0.005 | 0.041 | 0.035 | 0.048 | 0.038 |
NH3 | 1.845 | 1.884 | 1.967 | 1.902 | 1.907 | 1.900 | 1.895 |
H2O | 2.096 | 2.087 | 2.157 | 2.097 | 2.109 | 2.101 | 2.095 |
CH3SH | 1.738 | 1.463 | 1.710 | 1.749 | 1.575 | 1.729 | 1.744 |
formate | 0.820 | 0.845 | 0.856 | 0.813 | 0.827 | 0.787 | 0.823 |
Using midpoints with heavy-atom ABS on H-X bonds. All dipole moments in Debye.