Table 2.6 LSFs and FF SFs of the 9-parameter redundant PICs-based scaling formalism obtained
at the B3LYP level with the selected basis sets using Baker’s training set of molecules
6-311++G**
6-311+G**
6-311G**
6-31G**
SQM
ESFF
SQM
ESFF
SQM
ESFF
SQM
ESFF
XX(s,c)
0.9549 0.9815 0.9546 0.9814 0.9514 0.9794 0.9280 0.9690
XX(d,t) + CN(a) 0.9352 0.9692 0.9350 0.9690 0.9226 0.9625 0.9059 0.9527
CCl
1.0364 1.0090 1.0354 1.0103 1.0452 1.0153 1.0265 1.0027
XH
0.9263 0.9628 0.9261 0.9627 0.9268 0.9635 0.9175 0.9581
XXX
1.0079 0.9968 1.0076 0.9964 1.0065 0.9957 1.0192 1.0056
XXH
0.9674 0.9827 0.9676 0.9828 0.9648 0.9817 0.9544 0.9769
HXH
0.9507 0.9752 0.9510 0.9752 0.9497 0.9747 0.9285 0.9639
linear def.
0.8603 0.9452 0.8644 0.9465 0.8438 0.9350 0.8937 0.9504
torsions
0.9595 0.9811 0.9554 0.9786 0.9509 0.9771 0.9508 0.9781
Table 2.7 LSFs and FF SFs of the 11-parameter redundant PICs-based scaling formalism
obtained at the B3LYP level with the selected basis sets using Baker’s training set of molecules
6-311++G**
6-311+G**
6-311G**
6-31G**
SQM
ESFF
SQM
ESFF
SQM
ESFF
SQM
ESFF
XX
0.9408 0.9758 0.9406 0.9757 0.9309 0.9717 0.9125 0.9616
CCl
1.0345 1.0084 1.0334 1.0097 1.0431 1.0154 1.0263 1.0019
CH
0.9289 0.9638 0.9288 0.9637 0.9291 0.9644 0.9183 0.9583
NH
0.9150 0.9565 0.9149 0.9565 0.9177 0.9584 0.9129 0.9555
OH
0.9103 0.9541 0.9103 0.9541 0.9118 0.9553 0.9176 0.9579
XXX
1.0221 0.9997 1.0218 0.9994 1.0272 0.9996 1.0320 1.0093
XXH
0.9706 0.9843 0.9707 0.9844 0.9692 0.9837 0.9579 0.9788
HCH
0.9503 0.9748 0.9508 0.9749 0.9486 0.9742 0.9268 0.9633
HNH
0.9295 0.9619 0.9283 0.9614 0.9265 0.9568 0.9225 0.9531
linear def. 0.8575 0.9457 0.8617 0.9461 0.8407 0.9353 0.8944 0.9497
torsions
0.9596 0.9813 0.9555 0.9786 0.9511 0.9773 0.9516 0.9784
Table 2.8 LSFs and FF SFs for new types of ICs in silicon- and sulfur(II)-containing compounds
obtained at the B3LYP level with the selected basis sets
6-311++G**
6-311+G**
6-311G**
6-31G**
SQM
a
ESFF
SQM
a
ESFF
SQM
a
ESFF
SQM
ESFF
HY
–
0.9637 –
0.9636 –
0.9633 0.9176 0.9579
XY
–
1.0101 –
1.0103 –
1.0088 1.0112 1.0036
YY
–
1.0771 –
1.0776 –
1.0996 1.1912 1.0449
XXY
–
0.9942 –
0.9969 –
0.9771 1.0410 0.9507
XYX+YYX –
1.0358 –
1.0365 –
1.0322 1.0333 1.0426
a Not calculated due to the problems described in Sect. 2.3.6.2
88
O. Bąk and P. Borowski