Table 2.
The total energies E0 (au) and zero-point corrected relative energies ΔE0 (kcal/mol) of NB Pyrrole isosteres at the three different methods.
| Methods Isosteres |
CBS-QB3 |
B3LYP/6-311 + G(d,p) |
CCSD(T)/6-311 + G(d, p) |
|||
|---|---|---|---|---|---|---|
| E0 | ΔE0 | E0 | ΔE0 | E0 | ΔE0 | |
| Pyrrole | −209.78647 | −210.14434 | −209.66103 | |||
| First group | ||||||
| PN2B3 | −213.18877 | 42.879 | −213.55554 | 40.970 | 213.05709 | 44.663 |
| PN3B2 | −213.25710 | 0 | −213.62083 | 0 | −213.12826 | 0 |
| PN3B4 | −213.20722 | 31.305 | −213.57230 | 30.452 | −213.07781 | 31.660 |
| PN2B4 | −213.13733 | 75.159 | −213.50414 | 73.223 | −213.00643 | 76.455 |
| Second group | ||||||
| PN3,4 B2,5 | −216.70010 | 0 | −217.07099 | 0 | −216.56634 | 0 |
| PN2,5B3,4 | −216.57316 | 79.659 | −216.94608 | 78.381 | −216.41861 | 92.703 |