Supplementary material
JCC 1686 Table 7. Correlation coefficients for the presently refined parameters Variable 1 Variable 2 Coefficient
B[H(4)] A[N(1)] -0.06
B[H(4)] B[N(1)] -0.06
B[H(4)] A[N(2)] -0.29
B[H(4)] B[N(2)] -0.54
B[H(4)] A[N(3)] -0.17
B[H(4)] B[N(3)] -0.51
B[H(4)] A[N(4)] -0.03
B[H(4)] B[N(4)] -0.47
A[N(1)] B[N(1)] 0.98
A[N(1)] A[N(2)] 0.02
A[N(1)] B[N(2)] 0.03
A[N(1)] A[N(3)] 0.00
A[N(1)] B[N(3)] 0.03
A[N(1)] A[N(4)] -0.02
A[N(1)] B[N(4)] 0.00
B[N(1)] A[N(2)] 0.02
B[N(1)] B[N(2)] 0.03
B[N(1)] A[N(3)] 0.00
B[N(1)] B[N(3)] 0.03
B[N(1)] A[N(4)] -0.02
B[N(1)] B[N(4)] 0.00
A[N(2)] B[N(2)] 0.80
A[N(2)] A[N(3)] -0.25
A[N(2)] B[N(3)] -0.12
A[N(2)] A[N(4)] -0.25
A[N(2)] B[N(4)] 0.04
B[N(2)] A[N(3)] -0.02
B[N(2)] B[N(3)] 0.03
B[N(2)] A[N(4)] -0.02
B[N(2)] B[N(4)] 0.222
A[N(3)] B[N(3)] 0.71
A[N(3)] A[N(4)] 0.12
A[N(3)] B[N(4)] 0.11
B[N(3)] A[N(4)] 0.03
B[N(3)] B[N(4)] 0.22
