These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
236 related articles for article (PubMed ID: 16834126)
21. Proper gaussian basis sets for density functional studies of water dimers and trimers. Csonka GI; Ruzsinszky A; Perdew JP J Phys Chem B; 2005 Nov; 109(46):21471-5. PubMed ID: 16853784 [TBL] [Abstract][Full Text] [Related]
22. Basis set and method dependence in quantum theory of atoms in molecules calculations for covalent bonds. Jabłoński M; Palusiak M J Phys Chem A; 2010 Dec; 114(47):12498-505. PubMed ID: 21049895 [TBL] [Abstract][Full Text] [Related]
23. Cluster model for the ionic product of water: accuracy and limitations of common density functional methods. Svozil D; Jungwirth P J Phys Chem A; 2006 Jul; 110(29):9194-9. PubMed ID: 16854033 [TBL] [Abstract][Full Text] [Related]
24. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets. Inada Y; Orita H J Comput Chem; 2008 Jan; 29(2):225-32. PubMed ID: 17565500 [TBL] [Abstract][Full Text] [Related]
25. Direct determination of absolute configuration of methyl-substituted phenyloxiranes: combined experimental and theoretical approach. Fristrup P; Lassen PR; Johannessen C; Tanner D; Norrby PO; Jalkanen KJ; Hemmingsen L J Phys Chem A; 2006 Jul; 110(29):9123-9. PubMed ID: 16854024 [TBL] [Abstract][Full Text] [Related]
26. Binding energies of hydrogen-bonded complexes from extrapolation with localized basis sets. Lee JS J Chem Phys; 2007 Aug; 127(8):085104. PubMed ID: 17764303 [TBL] [Abstract][Full Text] [Related]
27. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. Peterson KA; Adler TB; Werner HJ J Chem Phys; 2008 Feb; 128(8):084102. PubMed ID: 18315028 [TBL] [Abstract][Full Text] [Related]
28. Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods. Jørgensen MW; Faber R; Ligabue A; Sauer SPA J Chem Theory Comput; 2020 May; 16(5):3006-3018. PubMed ID: 32302474 [TBL] [Abstract][Full Text] [Related]
29. Molecular structure and vibrational spectra of 3-amino-5-hydroxypyrazole by density functional method. Swaminathan J; Ramalingam M; Sundaraganesan N Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jan; 71(5):1776-82. PubMed ID: 18760957 [TBL] [Abstract][Full Text] [Related]
30. Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets. Tekarli SM; Drummond ML; Williams TG; Cundari TR; Wilson AK J Phys Chem A; 2009 Jul; 113(30):8607-14. PubMed ID: 19572689 [TBL] [Abstract][Full Text] [Related]
31. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70). Witek HA; Irle S; Zheng G; de Jong WA; Morokuma K J Chem Phys; 2006 Dec; 125(21):214706. PubMed ID: 17166039 [TBL] [Abstract][Full Text] [Related]
32. Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene. Lutz JJ; Piecuch P J Chem Phys; 2008 Apr; 128(15):154116. PubMed ID: 18433199 [TBL] [Abstract][Full Text] [Related]
33. Effects of the basis set and of the exchange-correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol. Ségerie A; Lin LL; Liégeois V; Luo Y; Champagne B Spectrochim Acta A Mol Biomol Spectrosc; 2014 Feb; 119():34-41. PubMed ID: 23831045 [TBL] [Abstract][Full Text] [Related]
34. Computational studies on ethylene addition to nickel bis(dithiolene). Dang L; Yang X; Zhou J; Brothers EN; Hall MB J Phys Chem A; 2012 Jan; 116(1):476-82. PubMed ID: 22070734 [TBL] [Abstract][Full Text] [Related]
35. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects. Zheng J; Gour JR; Lutz JJ; Włoch M; Piecuch P; Truhlar DG J Chem Phys; 2008 Jan; 128(4):044108. PubMed ID: 18247931 [TBL] [Abstract][Full Text] [Related]
36. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method. Witek HA; Irle S; Morokuma K J Chem Phys; 2004 Sep; 121(11):5163-70. PubMed ID: 15352808 [TBL] [Abstract][Full Text] [Related]
37. Semiempirical double-hybrid density functional with improved description of long-range correlation. Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517 [TBL] [Abstract][Full Text] [Related]
38. Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. Wiberg KB J Comput Chem; 2004 Aug; 25(11):1342-6. PubMed ID: 15185327 [TBL] [Abstract][Full Text] [Related]
39. Theoretical simulation of vibrational sum-frequency generation spectra from density functional theory: application to p-nitrothiophenol and 2,4-dinitroaniline. Guthmuller J; Cecchet F; Lis D; Caudano Y; Mani AA; Thiry PA; Peremans A; Champagne B Chemphyschem; 2009 Aug; 10(12):2132-42. PubMed ID: 19514032 [TBL] [Abstract][Full Text] [Related]
40. Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model. Pecul M; Lamparska E; Cappelli C; Frediani L; Ruud K J Phys Chem A; 2006 Mar; 110(8):2807-15. PubMed ID: 16494393 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]