38 datasets found

Tags: level shift

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  • EP/K018965/1/MBE_water_results/prism_avqz

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/book_avtz

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/cyclic_avqz_extra

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/book_avqz_extra2

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/cyclic_avtz

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/prism_avtz

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results/prism_avqz_extra

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/MBE_water_results

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers/big_region_b3lyp

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers/big_region_HF

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers/big_region_pbe

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers/big_region_M06

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers/super_big_region_M06

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/SN2_Bariers

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/data_tables/Raw_tables

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/data_tables/Paper_tables

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1/data_tables

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
  • EP/K018965/1

    The theory of quantum mechanics provides the means to calculate the structure of molecules, and how molecules will behave. The calculations are complicated, partly because a...
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