most citedBenchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided

58 citations · 77 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2024★ 58 cited

Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided

Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland +2

Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and…

astro-ph.EP2021★ 19 cited

Computational Infrared Spectroscopy of 958 Phosphorus-bearing Molecules

Juan C. Zapata Trujilo, Anna-Maree Syme, Keiran N. Rowell +16

Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exop…