Second order perturbation theory analysis of fock matrix in nbo basis for molecule 73 at b3 lyp
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Second order perturbation theory analysis of fock matrix in nbo basis for molecule 73 at b3 lyp
- 1. Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes) Abstract By Dr. Robert D. Craig,Ph.D. -8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne Second order perturbation theory analysis of Fock Matrix in NBO basis for molecule 73 at B3LYP/6-31+G(d,p) Donor type acceptor type E(2) (kcal/mol) C9-C10 pi c13-c15 C9-C10 sigma c13-c15 C9-C10 pi c13-c15 C9-C10 sigma c13-c15 C9-C10 pi c13-c15 C9-C10 sigma c13-c15