The linear regression gave correlation coefficients
R
2
and slopes
m
:
PM3:
R
2
= 0.9242,
m
= 0.8783
HF/6-31+G*:
R
2
= 0.9203,
m
= 0.7125
Becke3LYP/6-31+G*:
R
2
= 0.9802,
m
= 0.9938
HF/6-31+G*: R2 = 0.9203, m = 0.7125
PM3: R2 = 0.9242, m = 0.8783
HF/6-31+G*: R2 = 0.9203, m = 0.7125
Becke3LYP/6-31+G*: R2 = 0.9802, m = 0.9938