Brahim Hachlaf

6 Questions 6 Answers 0 Followers

Questions related from Brahim Hachlaf

How to study radical reaction in Gaussian?

I have to add No3 to phenol, this reaction is reaction radical types.

04 April 2019 1,106 2 View

(CCSD(T)/6-31G(d) + CF//B3LYP/6-311+G(d,p) ) Can someone explain this to me?

I find this formula in an article I do not know what is the point? and how to apply? The corresponding rate constants have been calculated using the transition-state theory (TST) at the...

03 March 2019 5,866 3 View

protocol for obtaind transition state?

I have two A and B reagents. what is the frequency calculation protocol for Gaussian to classify stationary points (minimum and transition state)?

02 February 2019 8,278 4 View

What theoretical studies did you propose by Gaussian?

HELLO if you have a new synthesized compound. What theoretical studies did you propose by Gaussian? (DFT. B3LYP. RMN.MEP. HOMO?.......)

11 November 2017 5,219 6 View

Gaussian 09w error messages?

I’m trying to submit another calculation now in B3LYP 6-31/G(d,p) and shown another two error messages:error #2070 all processing of the last link ended abnormally, all process has been...

10 October 2017 4,535 0 View

Is 0 imaginary frequency and (3 YES, 1 NO) satisfied to say that my structure is stable?

Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014118 0.001800 NO RMS Displacement 0.002399 ...

01 January 1970 8,417 4 View