Table 5.
Comparison between analytical and numerical forces (a.u.) for the Formamide–Water complex, computed for the B3LYP/6‐31+G* equilibrium geometry.
| Analytic | Numeric | |||||
|---|---|---|---|---|---|---|
| Atoms | x‐comp | y‐comp | z‐comp | x‐comp | y‐comp | z‐comp |
| TD‐B3LYP/FQ | ||||||
| C | −0.064662163 | 0.146337317 | −0.030789285 | −0.064662114 | 0.146337323 | −0.030789281 |
| H | 0.009247938 | −0.010031637 | 0.002242626 | 0.009247943 | −0.010031635 | 0.002242618 |
| O | 0.098527562 | −0.105630706 | 0.023396645 | 0.098527555 | −0.105630734 | 0.023396652 |
| N | −0.043791024 | −0.026063875 | 0.004134635 | −0.043791029 | −0.026063889 | 0.004134623 |
| H | 0.004953252 | −0.003285285 | 0.000762794 | 0.004953251 | −0.003285259 | 0.000762799 |
| H | −0.002206063 | 0.005865218 | −0.001177980 | −0.002206067 | 0.005865207 | −0.001177972 |
| OW | −0.000788163 | −0.002201577 | 0.000391206 | −0.000788188 | −0.002201594 | 0.000391190 |
| HW | −0.000717674 | −0.005376463 | 0.001127487 | −0.000717635 | −0.005376466 | 0.001127493 |
| HW | −0.000563665 | 0.000387007 | −0.000088130 | −0.000563666 | 0.000386963 | −0.000088149 |
| B2PLYP/FQ | ||||||
| C | −0.002959734 | 0.005558747 | −0.001173929 | −0.002959733 | 0.005558749 | −0.001173932 |
| H | −0.000488653 | −0.001723402 | 0.000317073 | −0.000488656 | −0.001723403 | 0.000317071 |
| O | 0.003410427 | −0.003708308 | 0.000846802 | 0.003410429 | −0.003708311 | 0.000846796 |
| N | −0.001151459 | −0.000232885 | −0.000029289 | −0.001151455 | −0.000232881 | −0.000029294 |
| H | 0.000830283 | −0.000692713 | 0.000164568 | 0.000830282 | −0.000692715 | 0.000164569 |
| H | 0.000391927 | 0.000701231 | −0.000075504 | 0.000391922 | 0.000701234 | −0.000075499 |
| OW | 0.000027634 | 0.000111627 | −0.000047147 | 0.000027636 | 0.000111624 | −0.000047142 |
| HW | −0.000061537 | −0.000009129 | −0.000004089 | −0.000061538 | −0.000009135 | −0.000004088 |
| HW | 0.000001110 | −0.000005167 | 0.000001514 | 0.000001109 | −0.000005171 | 0.000001512 |
| MP2/FQ | ||||||
| C | −0.007895800 | 0.011603102 | −0.002499396 | −0.007895815 | 0.011603106 | −0.002499397 |
| H | −0.000202653 | −0.001386633 | 0.000255970 | −0.000202661 | −0.001386627 | 0.000255971 |
| O | 0.009168345 | −0.009790195 | 0.002200098 | 0.009168350 | −0.009790187 | 0.002200099 |
| N | −0.001093861 | −0.000183241 | −0.000036583 | −0.001093861 | −0.000183227 | −0.000036588 |
| H | 0.000101851 | 0.000418741 | −0.000075773 | 0.000101857 | 0.000418734 | −0.000075787 |
| H | −0.000038435 | −0.000840722 | 0.000223471 | −0.000038435 | −0.000840720 | 0.000223468 |
| OW | 0.000042998 | 0.000147207 | −0.000054897 | 0.000042987 | 0.000147233 | −0.000054886 |
| HW | −0.000068893 | 0.000035101 | −0.000013776 | −0.000068873 | 0.000035107 | −0.000013783 |
| HW | −0.000013553 | −0.000003361 | 0.000000887 | −0.000013555 | −0.000003350 | 0.000000898 |
The basis set is 6‐31+G* in every case, the x‐, y‐ and z‐components are projected on the axes shown in Figure 1a