Scaled DFT chemical shieldings

Chemical Physics Letters

Volumn 380, Issue 3-4, 2003, Pages 251-257

  Chesnut, D B ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; FLUORINE; NITROGEN; OXYGEN; PHOSPHORUS; SULFUR;

AB INITIO CALCULATION; ANALYTICAL ERROR; ARTICLE; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY; MAGNETISM; PHYSICAL CHEMISTRY; REPRODUCIBILITY; THEORETICAL STUDY; THEORY;

EID: 0142106457     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.08.104     Document Type: Article

References (22)

1. Gauss J. Chem. Phys. Lett. 191:1992;614.
2. Gauss J. J. Chem. Phys. 99:1993;3629.
3. Chesnut D.B. Chem. Phys. Lett. 246:1995;235.
4. Gauss J., Stanton J.F. J. Chem. Phys. 102:1995;251.
5. Gauss J., Stanton J.F. J. Chem. Phys. 103:1995;3561.
6. Gauss J., Stanton J.F. J. Chem. Phys. 104:1996;2574.
7. Buhl M., Kaupp M., Malkina O.L., Malkin V.G. J. Comp. Chem. 20:1999;91.
8. Malkin V.G., Malkina O.L., Casida M.E., Saluhub D.R. J. Am. Chem. Soc. 116:1994;5898.
9. Fadda E., Casida M.E., Salahub D.R. Int. J. Quantum Chem. 91:2003;67.
10. Wilson P.J., Amos R.D., Handy N.C. Chem. Phys. Lett. 312:1999;475.
11. Becke A.D. J. Chem. Phys. 98:1993;5648.
12. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
13. Becke A.D. J. Chem. Phys. 107:1997;8554.
14. Magyarfalvi G., Pulay P. J.Chem. Phys. 119:2003;1350.
15. Ditchfield R. Mol. Phys. 27:1974;789.
16. Wolinski K., Hinton J.F., Pulay P. J. Am. Chem. Soc. 112:1990;8251.
17. Frisch, M.J.et al. GAUSSIAN 98, Revision A.7. 1998;Gaussian Inc. Pittsburgh, PA.
18. Chesnut D.B., Phung C.G. J. Chem. Phys. 91:1989;6238.
19. Chesnut D.B., Byrd E.F.C. Heteroatom Chem. 7:1996;307.
20. Hinton J.F. Webb G.A. Annual Reports on NMR Spectroscopy. vol. 19:1987;1 Academic Press, London.
21. Jackowski K., Makulski W., Koźmiński W. Magn. Reson. Chem. 40:2002;563.
22. Cybulski S.M., Bishop D.M. J. Chem. Phys. 106:1997;4082.