Table 2 Root-mean-square deviations (RMSDs) between the MECI geometries and branching plane projections averaged over all molecules in Fig. 3. The
MRCISD, SSR, and SF data are taken from [59]
RMSD (Å)
a
BP projection
b
MRCI
SSR
SF
TD
MRCI
SSR
SF
TD
MRCI
0.0000
0.0609
0.0698
0.0658
MRCI
1.0000
0.8059
0.9027
0.6307
SSR
0.0609
0.0000
0.0712
0.0420
SSR
0.7845
1.0000
0.8089
0.6459
SF
0.0698
0.0712
0.0000
0.0304
SF
0.8996
0.8064
1.0000
0.6721
TD
0.0789
0.0504
0.0365
0.0000
TD
0.7378
0.7677
0.8111
1.0000
a
RMSDs are given as a matrix with the off-diagonal elements corresponding to the values for methods
A and
B
b
BP projections are given as a matrix with the off-diagonal elements
r
AB representing the projection of the BP obtained using method
A onto the BP obtained
using method
B
464
M. Huix-Rotllant et al.