Table 3.
Nuclei | Experimental | B3LYP/6-311G | Diff |
---|---|---|---|
C-1 | 150,30 | 160,94 | −10,64 |
C-2 | 153,80 | 158,17 | −4,37 |
C-3 | 165,10 | 177,91 | −12,81 |
C-4 | 136,85 | 144,87 | −8,02 |
C-5 | 129,64 | 138,00 | −8,36 |
C-6 | 124,15 | 130,47 | −6,32 |
C-7 | 149,60 | 159,36 | −9,76 |
C-8 | 124,15 | 130,34 | −6,19 |
C-9 | 129,64 | 133,11 | −3,47 |
C-10 | 18,22 | 24,45 | −6,23 |
C-11 | 10,07 | 9,68 | 0,39 |