How reliable are ab initio calculations?
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Reference3 articles.
1. How reliable are ab initio calculations? Experimental and theoretical investigation of the structure and conformation of chlorocarbonyl isocyanate, ClC(O)NCO
2. How reliable are ab initio calculations?
3. On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate CIC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete
Cited by 36 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Conformational and Structural Determination of F2NC(O)F and F2NC(O)NCO. A Joint Experimental and Theoretical Study;The Journal of Physical Chemistry A;2009-10-07
2. Preparation and properties of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCO;J ORG CHEM;2007
3. C–S barrier and vibrational analyses of (halocarbonyl)sulfenyl halides XCO-SX (X = F, Cl, and Br);Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2004-09
4. Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br);Journal of Molecular Modeling;2003-06
5. Theoretical study of the structure and vibrational spectra of formyl and methyl azides;Journal of Molecular Structure: THEOCHEM;2002-04
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