We noticed a mistake in the values of some dihedral parameters reported in Table 5 of our original paper. Incorrect parameters were reported for the OCSiOBSi dihedral (and hence also for the OBSiOBSi dihedral, which was assumed to be identical) and for the OHSiOBSi dihedral. Table 5 here reports the correct parameters and should replace Table 5 in the original paper.
Table 5. Final Set of Torsion Parameters (in kJ/mol) for All Dihedrals Considered in This Work.
| dihedral | kT,0 | kT,1 | kT,2 | kT,3 | kT,4 | kT,5 |
|---|---|---|---|---|---|---|
| CCSiC | 1.224 | 3.672 | 0.0 | –4.895 | 0.0 | 0.0 |
| CSiOCC | 1.364 | 4.093 | 0.0 | –5.457 | 0.0 | 0.0 |
| CCSiOC | 0.692 | 2.456 | 0.437 | –3.416 | 0.0 | 0.0 |
| CCOCSi | 7.949 | 7.892 | 2.723 | –18.563 | 0.0 | 0.0 |
| COCSiOC | 4.314 | 4.803 | 0.0 | –0.489 | 0.0 | 0.0 |
| CSiOHH | 0.870 | 2.600 | 0.0 | –3.470 | 0.0 | 0.0 |
| CCSiOH | 0.801 | 2.760 | 0.508 | –3.615 | 0.0 | 0.0 |
| OCSiOHH | 10.189 | 2.939 | 0.0 | 6.918 | 0.0 | 0.0 |
| COCSiOH | 13.021 | 0.350 | –39.801 | –25.132 | 39.605 | 31.769 |
| OHSiOHH | 10.071 | 6.167 | 2.322 | 6.236 | 0.0 | 0.0 |
| CCSiOB | 0.692 | 2.456 | 0.437 | –3.416 | 0.0 | 0.0 |
| COCSiOB | 4.314 | 4.803 | 0.0 | –0.489 | 0.0 | 0.0 |
| CSiOBSi | 0.0503 | 0.151 | 0.0 | –0.201 | 0.0 | 0.0 |
| OCSiOBSi | 7.984 | 8.311 | 0.0 | –0.327 | 0.0 | 0.0 |
| OBSiOBSi | 7.984 | 8.311 | 0.0 | –0.327 | 0.0 | 0.0 |
| OHSiOBSi | 13.239 | 13.076 | 0.0 | 0.163 | 0.0 | 0.0 |
Tom Stavert has been added a coauthor. His author affiliation address is as follows:
Department of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, United Kingdom