Accuracy

-Te-S-(CH2)3-r   5766 -Te-S-(CH2)3- (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5756 Te(IV)C2F2 (VEJWUC) (Geo)C2F8Te
  5757 Te(IV)C2F2 (VEJWUC)C2F8Te
  5758 Al-Te, complex (Geo)AlTe
  5759 Aluminum tellurideAlTe
  5760 TeH-AlH2, complex (Geo)H3AlTe
  5761 TeF2.PF3 (Geo)F5PTe
  5762 TeF3.PF3(+) (Geo)F6PTe
  5763 Me-Te-S-Me (Geo)C2H6STe
  5764 Me-Te-S-MeC2H6STe
  5765 -Te-S-(CH2)3-C3H6STe
  5766 -Te-S-(CH2)3- (Geo) C3H6STe
  5767 TeS2S2Te
  5768 TeS2 (Geo)S2Te
  5769 Te(SH)2H2S2Te
  5770 Te(SH)2 (Geo)H2S2Te
  5771 Te(II)S2 (RACNEP) (Geo)C2H6S2Te
  5772 Te(II)S2 (RACNEP)C2H6S2Te
  5773 MeOPh-Te-S-P(S)(OMe)2 (Geo)C9H13O3PS2Te
  5774 Te(II)S4 (TEMXAN10) (Geo)C4H6O2S4Te
  5775 Te(II)S4 (TEMXAN10)C4H6O2S4Te
  5776 Tellurium dichloride (Geo)Cl2Te


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