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.