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New page: # #Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09) # ! B3LYP TZVP VeryTightSCF VDW * xyz 0 1 N 2.753208 1.324293 -0.950643 N 2.232023 -0.... |
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#Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09) | <nowiki>#Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09)</nowiki> | ||
# | <nowiki>#</nowiki> | ||
! B3LYP TZVP VeryTightSCF VDW | <nowiki>! B3LYP TZVP VeryTightSCF VDW</nowiki> | ||
* xyz 0 1 | <nowiki>* xyz 0 1</nowiki> | ||
N 2.753208 1.324293 -0.950643 | N 2.753208 1.324293 -0.950643 | ||
N 2.232023 -0.785915 -0.029264 | N 2.232023 -0.785915 -0.029264 | ||
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H -2.787862 -1.442035 -1.453289 | H -2.787862 -1.442035 -1.453289 | ||
H -3.658613 0.789980 -0.790215 | H -3.658613 0.789980 -0.790215 | ||
* | <nowiki>*</nowiki> | ||
Revision as of 12:22, 9 September 2010
# #Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09) #
! B3LYP TZVP VeryTightSCF VDW
* xyz 0 1
N 2.753208 1.324293 -0.950643 N 2.232023 -0.785915 -0.029264 N 2.455670 0.340045 -0.469156 C 1.156358 -0.884156 1.002763 H 1.140714 -1.943232 1.265050 H 1.459031 -0.321182 1.894602 C -0.198590 -0.422264 0.516559 C -0.697439 0.832969 0.885497 C -0.964074 -1.236209 -0.330835 C -1.938787 1.269618 0.416700 H -0.116222 1.468280 1.549564 C -2.202383 -0.801705 -0.799905 H -0.584199 -2.212390 -0.621493 C -2.692388 0.452942 -0.426300 H -2.315326 2.244447 0.712354 H -2.787862 -1.442035 -1.453289 H -3.658613 0.789980 -0.790215
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