Published 2024
| Version v2
Working paper
Open
Comprehensive Computational Automated Search of Barrierless Reactions Leading to the Formation of Benzene and Other C6-Membered Rings
Creators
- 1. Centro Singular de investigación en Química Biolóxica e Materiais Moleculares
- 2. Universidade de Santiago de Compostela
Contributors
Project leaders:
Project member:
Description
Raw data obtained for the computational study entitled: "Comprehensive Computational Automated Search of Barrierless Reactions Leading to the Formation of
Benzene and Other C6-Membered Rings"
The data is organized based on the nature of the fragments studied. Inside each folder the low level (mopac pm7) and high level (g16 M08HX/6-31+G(d,p), iop IOP(1/7=10,1/26=5)) results are incorporated.
Files
C4H4.zip
Files
(11.9 GB)
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