Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
- 23 January 2014
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 10 (2), 572-578
- https://doi.org/10.1021/ct400780f
Abstract
No abstract availableKeywords
This publication has 68 references indexed in Scilit:
- Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved propertiesThe Journal of Chemical Physics, 2010
- Accuracy of Computed 15N Nuclear Magnetic Resonance Chemical ShiftsJournal of Chemical Theory and Computation, 2010
- NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determinationChemical Society Reviews, 2009
- Basis Set Exchange: A Community Database for Computational SciencesJournal of Chemical Information and Modeling, 2007
- Systematic Gaussian basis‐set limit using completeness‐optimized primitive sets. A case for magnetic propertiesJournal of Computational Chemistry, 2006
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW modelsThe Journal of Chemical Physics, 1998
- The role of databases in support of computational chemistry calculationsJournal of Computational Chemistry, 1996
- Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clustersTheoretical Chemistry Accounts, 1992
- Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculationsJournal of the American Chemical Society, 1990
- Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elementsJournal of the American Chemical Society, 1982