Do practical standard coupled cluster calculations agree better than Kohn-Sham calculations with currently available functionals when compared to the best available experimental data for dissociation energies of bonds to 3d transition metals?

Xuefei Xu, Wenjing Zhang, Mingsheng Tang, Donald G Truhlar

Research output: Contribution to journal › Article › peer-review

103 Scopus citations

1 results

Finished
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
9/1/12 → 8/31/17
Project: Research project