Input.xyz: Difference between revisions
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New page: ---- 14 E= -395.551958067 C -1.470748 1.412163 -0.000133 C -0.144159 0.997995 -0.000309 C 0.146242 -0.367112 -0.000151 C -0.882149 -1.308853 0.000159 C -2.203158 -0.881583 0.000357 C -2.... |
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go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | |||
XYZ file for optimization in TeraChem. | |||
---- | ---- | ||
E= -395.551958067 | |||
C -1.470748 1.412163 -0.000133 | <nowiki> 14</nowiki> | ||
C -0.144159 0.997995 -0.000309 | |||
C 0.146242 -0.367112 -0.000151 | <nowiki>E= -395.551958067</nowiki> | ||
C -0.882149 -1.308853 0.000159 | |||
C -2.203158 -0.881583 0.000357 | <nowiki>C -1.470748 1.412163 -0.000133</nowiki> | ||
C -2.503612 0.478566 0.000209 | |||
H -1.697081 2.476945 -0.000262 | <nowiki>C -0.144159 0.997995 -0.000309</nowiki> | ||
H 0.660836 1.732611 -0.000583 | |||
H -0.625075 -2.366101 0.000256 | <nowiki>C 0.146242 -0.367112 -0.000151</nowiki> | ||
H -3.003949 -1.618779 0.000618 | |||
H -3.540015 0.809798 0.000345 | <nowiki>C -0.882149 -1.308853 0.000159</nowiki> | ||
N 1.466981 -0.888115 -0.000118 | |||
N 2.401469 -0.088837 -0.000592 | <nowiki>C -2.203158 -0.881583 0.000357</nowiki> | ||
N 3.345679 0.550655 0.000510 | |||
<nowiki>C -2.503612 0.478566 0.000209</nowiki> | |||
<nowiki>H -1.697081 2.476945 -0.000262</nowiki> | |||
<nowiki>H 0.660836 1.732611 -0.000583</nowiki> | |||
<nowiki>H -0.625075 -2.366101 0.000256</nowiki> | |||
<nowiki>H -3.003949 -1.618779 0.000618</nowiki> | |||
<nowiki>H -3.540015 0.809798 0.000345</nowiki> | |||
<nowiki>N 1.466981 -0.888115 -0.000118</nowiki> | |||
<nowiki>N 2.401469 -0.088837 -0.000592</nowiki> | |||
<nowiki>N 3.345679 0.550655 0.000510</nowiki> | |||
Latest revision as of 14:59, 20 November 2013
go back to Main Page, Computational Resources, Computational Codes, TeraChem
XYZ file for optimization in TeraChem.
14
E= -395.551958067
C -1.470748 1.412163 -0.000133
C -0.144159 0.997995 -0.000309
C 0.146242 -0.367112 -0.000151
C -0.882149 -1.308853 0.000159
C -2.203158 -0.881583 0.000357
C -2.503612 0.478566 0.000209
H -1.697081 2.476945 -0.000262
H 0.660836 1.732611 -0.000583
H -0.625075 -2.366101 0.000256
H -3.003949 -1.618779 0.000618
H -3.540015 0.809798 0.000345
N 1.466981 -0.888115 -0.000118
N 2.401469 -0.088837 -0.000592
N 3.345679 0.550655 0.000510