Data for: In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

Published: 11 March 2021| Version 4 | DOI: 10.17632/m2h6yg9nzp.4
Taweetham Limpanuparb, Sopanant Datta, Kridtin Chinsukserm, Peerayar Teeraniramitr


Geometric and energetic features of halogenated rotamers of the following backbone structures, C-C, N-N, P-P, O-O, S-S, N-P, O-S, C-N, C-P, C-O, C-S, N-O, N-S, P-O and P-S from quantum chemical calculations are presented. The data set is considered to be comprehensive combinations of non-metal elements in the form abcx-ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. Preliminary work on all possible halogenation of methane, ammonia, phosphine, water and hydrogen sulfide are also included.



Mahidol University


Physical Chemistry