Benchmarking Isomerization Energies for C 5 $$ {\mathrm{C}}_5 $$ - C 7 $$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 Database.

Highly accurate benchmark databases are critical for the development of robust and computationally efficient electronic structure methods. We introduce the ISOC7 database, a diverse collection of 1308 unique constitutional isomers of C 5 $$ {\ma…

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