Shiv Pal

5 Questions 6 Answers 0 Followers

Questions related from Shiv Pal

IRC calculation path is reversed ?

I did a IRC calculation for a molecule having Ge, C, H, N, O and B atoms. At the lower level of theory (hf/3-21g) , its going form reactant to product nicely. But at higher level of theory (...

12 December 2017 5,285 6 View

Instead of Me4Sn , Could other compound be used as reference for 119Sn NMR

Hi everyone ! Is it possible to use other Sn compound like SnI2, SnCl2 or SnCl4 as reference compound for 119Sn NMR, since I dont have tetramethyltin right now and I need NMR spectrum urgently.

07 July 2017 8,045 5 View

Why , there is two Lp* on Ge atom while it have only one empty p orbital ?

I did a NBO calculation on molecule having Ge and N atom . I want to study donation of lone pair of N to empty orbital of Ge. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis...

02 February 2016 3,741 0 View

Could anyone tell me correct syntax to use %CHOOSE keylist in NBO 3.1 ?

Hello Everyone I did a NBO calculation using %CHOOSE keylist . I used different syntax but every time I got a similar error. "Keyword for orbital type is not LONE, BOND, or 3CBOND" Please,...

02 February 2016 3,297 2 View

NBO Summary is under two Molecular Unit. Why ?

Hello everyone . I am performing NBO analysis for molecule having formula (C39H50PN3Sn) using NBO 3.1 integrated in Gaussian 09 . The NBO summary comes under two molecular unit (unit 1...

12 December 2015 4,991 0 View