How reliable are ab initio calculations?
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Reference9 articles.
1. How reliable are ab initio calculations? Experimental and theoretical investigation of the structure and conformation of chlorocarbonyl isocyanate, ClC(O)NCO
2. The influence of polarization functions on molecular orbital hydrogenation energies
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1. The Importance of the Pauli Exchange-Type Repulsions and Hyperconjugative Interactions on the Conformational Properties of Halocarbonyl Isocyanates and Halocarbonyl Azides;Australian Journal of Chemistry;2017
2. Complete basis set, hybrid-density functional theory study, and natural bond orbital interpretations of the conformational behavior of halocarbonyl, thiocarbonyl, and selenocarbonyl isocyanates;Canadian Journal of Chemistry;2012-04
3. Spectroscopic and Structural Studies of Difluorophosphoryl Azide F2P(O)N3, Difluorophosphoryl Isocyanate F2P(O)NCO, and Difluorophosphoric Acid Anhydride, F2(O)POP(O)F2;Inorganic Chemistry;2010-02-09
4. 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
5. Theoretical investigation of the structure and vibrational spectra of carbamoyl azide;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2006-06
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