mirror of https://gitlab.com/QEF/q-e.git
59 lines
1.6 KiB
Plaintext
59 lines
1.6 KiB
Plaintext
<MOL version="1.0.0">
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<!--
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Copyright (C) 2016 Satomichi Nishihara [nisihara225@gmail.com]
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-->
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<MOL_INFO>
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Ethanol (OPLS-UA: W.L.Jorgensen et al., JACS, 1988, 110, 1657.),
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although Lennad-Jones parameters of hydrogen (HO-) are modified
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and its geometry is calculated by M06-2X/def2-TZVPPD.
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The parameters of H2O/SPC are substituted
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(M.Matsugami et al., J. Chem. Phys. 2014, 140, 104511).
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</MOL_INFO>
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<MOL_HEADER author="S.Nishihara"
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date="17Nov2016"
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comment="Ethanol"
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formula="C2H5OH"
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has_charge="T"
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has_lj="T"
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number_of_atoms="4"/>
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<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
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46.06844
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</MOL_MASS>
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<MOL_DENSITY type="real" size="1" columns="1" UNITS="g/cm^3">
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0.789
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</MOL_DENSITY>
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<MOL_ELEMENT type="character" size="4" columns="1" len="6">
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CH3/et
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CH2/et
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O/et
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H/et
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</MOL_ELEMENT>
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<MOL_XYZ type="real" size="12" columns="3" UNITS="angstrom">
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-0.15329132 -1.20449407 0.00000000
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0.52122770 0.14806752 0.00000000
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-0.49452384 1.13851228 0.00000000
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-0.09079379 2.00792208 0.00000000
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</MOL_XYZ>
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<MOL_CHARGE type="real" size="4" columns="1">
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0.000
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+0.265
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-0.700
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+0.435
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</MOL_CHARGE>
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<MOL_LJ>
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<MOL_EPSILON type="real" size="4" columns="1" UNITS="kcal/mol">
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0.207
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0.118
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0.170
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0.046
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</MOL_EPSILON>
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<MOL_SIGMA type="real" size="4" columns="1" UNITS="angstrom">
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3.775
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3.905
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3.070
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1.000
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</MOL_SIGMA>
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</MOL_LJ>
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</MOL>
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