Accuracy

sic3br (brmsad)   4173 SiC3Br (BRMSAD)

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    #  Species Formula
  4163 Mg(II)O2Br(+) (BASLIQ) (Geo)C8H16O2MgBr
  4164 Mg(II)CBrO2 (EMGBRE10) (Geo)C10H25O2MgBr
  4165 Mg(II)CBrO2 (EMGBRE10)C10H25O2MgBr
  4166 EtMgBr.(Et2O)2 (Geo)C10H25O2MgBr
  4167 Aluminum bromide (Geo)AlBr
  4168 Silicon bromideSiBr
  4169 BromosilaneH3SiBr
  4170 TrimethylbromosilaneC3H9SiBr
  4171 Trifluorobromosilane (Geo)F3SiBr
  4172 SiC3Br (BRMSAD) (Geo)C9H21Si4Br
  4173 SiC3Br (BRMSAD) C9H21Si4Br
  4174 Phosphorus bromidePBr
  4175 Sulfur pentafluoride bromide (Geo)F5SBr
  4176 Thiophosphoryl monobromide difluoride (Geo)F2PSBr
  4177 Bromine chloride, cationClBr
  4178 Bromine chloride (Geo)ClBr
  4179 Bromine chlorideClBr
  4180 BromochloromethaneCH2ClBr
  4181 Bromochloromethane (Geo)CH2ClBr
  4182 1-Bromo-1-chloroethaneC2H4ClBr
  4183 5-Chloro-8-bromo-8-hydroxyquinolineC9H5NOClBr


ΔHf: -140.1 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
SiC3Br (BRMSAD)
 H=-140.1 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Si     2.20991334 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.88645553 +1  109.2470163 +1    0.0000000 +0     2     1     0
 Si     3.09987416 +1  144.4502547 +1  119.8452553 +1     2     1     3
  C     4.74614018 +1  131.4591945 +1  120.1979885 +1     2     1     4
  C     1.89656798 +1   89.4066466 +1 -125.1602089 +1     4     2     1
  C     1.89676258 +1   89.4161969 +1 -109.1627869 +1     4     2     6
  C     3.08652996 +1  145.0605341 +1  -30.0412800 +1     6     4     2
  C     1.88673805 +1  109.2318196 +1 -120.0699578 +1     2     1     5
  C     1.88563176 +1  109.3993805 +1  119.9651630 +1     2     1     9
  C     3.09393830 +1   89.8631026 +1  150.0858483 +1    10     2     1
  C     1.86893511 +1  144.6712082 +1 -125.3434167 +1     4     2     7
  H     1.10429146 +1  133.7827864 +1  177.4917684 +1     5     2     1
  H     1.10472389 +1   98.7240972 +1 -124.3659887 +1     5     2    13
  H     1.10452415 +1  100.0475129 +1 -109.4920119 +1     5     2    14
  H     1.12158999 +1  110.0347684 +1 -121.5580771 +1     6     4     8
  H     1.12164206 +1  110.1242773 +1 -116.6144385 +1     6     4    16
  H     1.12162577 +1  110.0036261 +1  151.4784682 +1     7     4     2
  H     1.12169803 +1  110.0968573 +1  116.5446361 +1     7     4    18
  H     1.10437079 +1   92.3784184 +1 -125.1661496 +1     8     6     4
  H     1.10460713 +1   91.1032192 +1 -107.4378850 +1     8     6    20
  H     1.10450253 +1  146.8005495 +1 -125.0831966 +1     8     6    21
  H     1.12330590 +1  110.4238669 +1  -58.7199539 +1     3     2     1
  H     1.12321408 +1  110.4928511 +1  117.0584322 +1     3     2    23
  H     1.12327723 +1  110.3864734 +1  -58.4149548 +1     9     2     1
  H     1.12308784 +1  110.4634654 +1  117.0597588 +1     9     2    25
  H     1.12322572 +1  110.4803446 +1  -91.6079980 +1    10     2    11
  H     1.12319368 +1  110.5467839 +1 -117.0981682 +1    10     2    27
  H     1.12181278 +1  145.3682031 +1  126.8367096 +1    11    10     2
  H     1.12137987 +1   91.9090016 +1  122.6058247 +1    11    10    29
  H     1.10439736 +1  111.4963852 +1  179.6995963 +1    12     4     2
  H     1.10453892 +1  111.5439580 +1  120.0021980 +1    12     4    31
  H     1.10455120 +1  111.5107965 +1  120.0328626 +1    12     4    32
 Si     1.89715166 +1  110.3972875 +1 -121.8104391 +1     6     4    17
 Si     1.89673633 +1  110.4355796 +1  121.8299379 +1     7     4    19