PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

inf2(ch3s)r   5447 InF2(CH3S) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5437 Indium fluoride (Geo)FIn
  5438 In(III)F2C2(-) (CUPRIO) (Geo)C2H6F2In
  5439 In(III)F2C2(-) (CUPRIO)C2H6F2In
  5440 Indium trifluorideF3In
  5441 Indium trifluoride (Geo)F3In
  5442 In(III)F6(3-) (LORCIE) (Geo)F6In
  5443 In(III)F6(3-) (LORCIE)F6In
  5444 In(III)C3P (FOBFAE) (Geo)C6H18PIn
  5445 Indium(II) sulfideSIn
  5446 InF2(CH3S)CH3F2SIn
  5447 InF2(CH3S) (Geo) CH3F2SIn
  5448 InF2(Me2S)(+)C2H6F2SIn
  5449 InF2(Me2S)(+) (Geo)C2H6F2SIn
  5450 Indium chloride, cationClIn
  5451 Indium chloride (Geo)ClIn
  5452 Indium chlorideClIn
  5453 In(III)S2N2Cl (TUPBAH) (Geo)C10H22N2S2ClIn
  5454 In(III)S2N2Cl (TUPBAH)C10H22N2S2ClIn
  5455 In(III)C2Cl2(-) (AQIFEL) (Geo)C2H6Cl2In
  5456 In(III)C2Cl2(-) (AQIFEL)C2H6Cl2In
  5457 In(III)Cl2O2N2 (CAKCAS) (Geo)C17H15N2O2Cl2In


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.
  
 SHIFT=80 PULAY PM7
InF2(CH3S)
 <In-F> <><> <In-S> GR=PW91D
 In     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.99721400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.90570044 +1  125.4721702 +1    0.0000000 +0     1     2     0
  S     2.41598900 +1  118.4180409 +1 -179.9742403 +1     1     2     3
  C     1.81924686 +1  106.4453023 +1   -0.0235171 +1     4     1     2
  H     1.09892649 +1  107.3209215 +1  179.9821247 +1     5     4     1
  H     1.09590403 +1  113.2179965 +1  118.2376090 +1     5     4     6
  H     1.09588886 +1  113.2230731 +1  123.3975878 +1     5     4     7