Unknown

Dataset Information

0

Geometric and energetic data from ab initio calculations of haloethene, haloimine, halomethylenephosphine, haloiminophosphine, halodiazene, halodiphosphene and halocyclopropane.


ABSTRACT: This article presents theoretical data on geometric and energetic features of halogenated compounds of ethene (C[bond, double bond]C), imine (C[bond, double bond]N), methylenephosphine (C[bond, double bond]P), iminophosphine (N[bond, double bond]P), diazene (N[bond, double bond]N), diphosphene (P[bond, double bond]P) and cyclopropane (Δ). The data were obtained from ab initio geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.

SUBMITTER: Chinsukserm K 

PROVIDER: S-EPMC6861602 | biostudies-literature |

REPOSITORIES: biostudies-literature

Similar Datasets

| S-EPMC7114895 | biostudies-literature
| S-EPMC6939064 | biostudies-literature
| S-EPMC7529947 | biostudies-literature
| S-EPMC7475889 | biostudies-literature
| S-EPMC6466728 | biostudies-literature
| S-EPMC5364519 | biostudies-literature
| S-EPMC5484042 | biostudies-literature
| S-EPMC4706572 | biostudies-literature
| S-EPMC6508553 | biostudies-literature
| S-EPMC10290675 | biostudies-literature