caa a22 4500 469071958 CHVBK 20180323132924.0 cr unu---uuuuu 170328e19920201xx s 000 0 eng 10.1007/BF00671974 doi (NATIONALLICENCE)springer-10.1007/BF00671974 The influence of basis set on the ab initio prediction of internal rotation barrier heights in ethene thiol [Elektronische Daten] [Christopher Plant, James Boggs, John Macdonald, Gwilym Williams] In this report the effects of basis set size and electron correlation on the internal rotation barrier heights in ethene thiol are investigated and compared with experimental data. At all levels of theory reasonable agreement is obtained for the barrier tosyn/anti rotation (experimental value: 9.6 kJ/mol), however, theanti barrier (experimental value: 0.14 kJ/mol) is consistently overestimated by approximately a factor of 10. A comparison of ab initio predictions of torsional energy distributions and rotational constant variations as a function of torsional state with the corresponding experimental quantities is presented. Plenum Publishing Corporation, 1992 Plant Christopher Department of Chemistry, University of Texas at Austin, 78712, Austin, Texas, USA aut Boggs James Department of Chemistry, University of Texas at Austin, 78712, Austin, Texas, USA aut Macdonald John Department of Chemistry, University College of Wales, LL57 2UW, Bangor, Gwynedd, UK aut Williams Gwilym Department of Chemistry, University College of Wales, LL57 2UW, Bangor, Gwynedd, UK aut Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 3-8 1040-0400 3:1<3 1992 3 11224 https://doi.org/10.1007/BF00671974 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00671974 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Plant Christopher Department of Chemistry, University of Texas at Austin, 78712, Austin, Texas, USA aut NATIONALLICENCE 700 1- Boggs James Department of Chemistry, University of Texas at Austin, 78712, Austin, Texas, USA aut NATIONALLICENCE 700 1- Macdonald John Department of Chemistry, University College of Wales, LL57 2UW, Bangor, Gwynedd, UK aut NATIONALLICENCE 700 1- Williams Gwilym Department of Chemistry, University College of Wales, LL57 2UW, Bangor, Gwynedd, UK aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/1(1992-02-01), 3-8 1040-0400 3:1<3 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer