File: sci3r.mop

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mopac 23.1.2-1
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file content (13 lines) | stat: -rw-r--r-- 400 bytes parent folder | download | duplicates (2) 
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*
*    -5.446
*
 SYMMETRY PULAY PM7
Scandium(III) triiodide
 <Sc-I> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.66541500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.66541500 +0  119.9053750 +0    0.0000000 +0     1     2     0
  I     2.66541500 +0  119.8788100 +0  179.9938440 +0     1     2     3
 
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