Table 2. Slopes (m), Intercepts (c), and Correlation Coefficients (r2) for Linear Regression of IPFRs for Nx-Atom-Extracted Hessians vs Full-Subset AM1/OPLS-AA/TIP3P Hessians for n Transition Structures of COMT-Catalyzed Methyl Transfer at 310 Ka.
| Nx | n | m | c | r2 | atoms |
|---|---|---|---|---|---|
| 1 | 16 | 1.1875 | –0.1029 | 0.8542 | Cα |
| 3 | 16 | 1.1963 | –0.1031 | 0.9826 | SCαO |
| 14 | 1.1014 | –0.0036 | 0.9798 | SCαO | |
| 6 | 16 | 0.8571 | 0.1464 | 0.9861 | SCαH3O |
| 14 | 0.9305 | 0.0695 | 0.9927 | SCαH3O | |
| 9 | 16 | 0.8608 | 0.1438 | 0.9679 | (C)2SCH3OC |
| 14 | 0.9939 | 0.0043 | 0.9961 | (C)2SCH3OC | |
| 29 | 16 | 0.9206 | 0.0825 | 0.9878 | (C)2SCH3 + DOP |
| 14 | 0.9268 | 0.0760 | 0.9787 | (C)2SCH3 + DOP | |
| 72 | 16 | 0.9589 | 0.0428 | 0.9993 | SAM + DOP |
a
Note that correlation coefficients for different sample sizes should not be compared directly.