PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
-Te-S-(CH2)3-r
5768 -Te-S-(CH2)3- (Geo)
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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.
PM7
-Te-S-(CH2)3-
<Te-S> <Te-C> GR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.47129900 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.22135600 +1 86.2481494 +1 0.0000000 +0 1 2 0
C 1.51795425 +1 107.9245518 +1 -19.2061261 +1 3 1 2
C 1.52668565 +1 113.4169018 +1 48.3484110 +1 4 3 1
H 1.09068452 +1 106.5991286 +1 -121.7523777 +1 3 1 4
H 1.09178009 +1 106.0249649 +1 -116.7170286 +1 3 1 6
H 1.11230417 +1 110.2380278 +1 -124.2157030 +1 4 3 5
H 1.11300818 +1 108.9535676 +1 -114.2391532 +1 4 3 8
H 1.10663267 +1 110.7983758 +1 -177.9744880 +1 5 4 3
H 1.10538024 +1 111.1089067 +1 -118.8023381 +1 5 4 10