PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Te4Cl16r
5811 Te4Cl16 (Geo)
(Previous)
(Back)
(Next)
REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
SYMMETRY PM7
Te4Cl16
<XX-Te> <XX-Cl> GR=PW91D GWT=0.25
XX 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Te 2.78000000 +1 0.0000000 +0 0.0000000 +0 1 0 0
Te 2.78000000 +0 109.4712210 +0 0.0000000 +0 1 2 0
Te 2.78000000 +0 109.4712210 +0 120.0000000 +0 1 2 3
Te 2.78000000 +0 109.4712210 +0 -120.0000000 +0 1 2 3
Cl 2.40000000 +1 180.0000000 +0 0.0000000 +0 1 2 3
Cl 2.40000000 +0 180.0000000 +0 0.0000000 +0 1 3 2
Cl 2.40000000 +0 180.0000000 +0 0.0000000 +0 1 4 2
Cl 2.40000000 +0 180.0000000 +0 0.0000000 +0 1 5 2
Cl 2.33272973 +1 122.5720193 +1 0.0154139 +1 2 1 3
Cl 2.33272973 +0 122.5720193 +0 120.0245098 +1 2 1 3
Cl 2.33272973 +0 122.5720193 +0 -119.9822325 +1 2 1 3
Cl 2.33272973 +0 122.5720193 +0 -0.0205355 +1 3 1 2
Cl 2.33272973 +0 122.5720193 +0 119.9802364 +1 3 1 2
Cl 2.33272973 +0 122.5720193 +0 -120.0326437 +1 3 1 2
Cl 2.33272973 +0 122.5720193 +0 -0.0138554 +1 4 1 2
Cl 2.33272973 +0 122.5720193 +0 119.9866406 +1 4 1 2
Cl 2.33272973 +0 122.5720193 +0 -120.0145712 +1 4 1 2
Cl 2.33272973 +0 122.5720193 +0 0.0020402 +1 5 1 2
Cl 2.33272973 +0 122.5720193 +0 120.0213928 +1 5 1 2
Cl 2.33272973 +0 122.5720193 +0 -119.9879351 +1 5 1 2