PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
-Te-S-(CH2)3-
5767 -Te-S-(CH2)3-
(Previous)
(Back)
(Next)
ΔHf: -1.8 kcal/mol, 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-
H=-1.8 HR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.41627745 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.15926373 +1 87.6301183 +1 0.0000000 +0 1 2 0
C 1.52413722 +1 108.7726756 +1 -18.2583669 +1 3 1 2
C 1.52630366 +1 113.1271861 +1 46.3783957 +1 4 3 1
H 1.09490224 +1 107.6669653 +1 -121.8156325 +1 3 1 4
H 1.09589087 +1 107.1457115 +1 -116.5621053 +1 3 1 6
H 1.11215568 +1 110.1694695 +1 -124.0368678 +1 4 3 5
H 1.11234673 +1 108.9935124 +1 -114.2664505 +1 4 3 8
H 1.10621981 +1 110.9814082 +1 -175.5955612 +1 5 4 3
H 1.10563277 +1 111.1148566 +1 -118.7154763 +1 5 4 10