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WillFilipski / HATproject Public

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HATproject

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distorted_template_par.gjf

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16 lines (10 loc) · 366 Bytes

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HATproject

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distorted_template_par.gjf

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16 lines (10 loc) · 366 Bytes

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%nproc=16

%mem=5gb

#B3LYP CBSB7 OPT

Methane distored

0 1

C -1 -0.21850200 -0.12615200 0.08920300

H -1 0.09325300 0.05383900 1.10795300

H -1 0.09325300 -1.02664200 -0.42007800

H -1 -0.84247100 0.59408000 -0.42007800

H 0.64674459 0.45819773 -0.25874224

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