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. 2021 Aug 27;1(1):54–69. doi: 10.1021/acsphyschemau.1c00014

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 10.607 0.420 0.0 10.187 0.0 0.0
OBSiOBSi 10.607 0.420 0.0 10.187 0.0 0.0
OHSiOBSi 14.871 8.170 0.0 6.700 0.0 0.0