Accuracy

et3sebr   4260 Et3SeBr

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4250 GeO3Br (BUWCUR) (Geo)C6H12NO3GeBr
  4251 GeO3Br (BUWCUR)C6H12NO3GeBr
  4252 GeO4Br(-) (CUTLAE) (Geo)C12H8O4GeBr
  4253 GeO4Br(-) (CUTLAE)C12H8O4GeBr
  4254 GeC2S2Br (KADKOP) (Geo)C5H12NS2GeBr
  4255 GeC2S2Br (KADKOP)C5H12NS2GeBr
  4256 As(III)C2Br (BROPAR) (Geo)C12H10AsBr
  4257 As(III)C2Br (BROPAR)C12H10AsBr
  4258 As(III)BrS2(+) (EDTCAS) (Geo)C5H10NS2AsBr
  4259 As(III)BrS2(+) (EDTCAS)C5H10NS2AsBr
  4260 Et3SeBr C6H15SeBr
  4261 Bromine, cation (Br2(+))Br2
  4262 Bromine (Geo)Br2
  4263 BromineBr2
  4264 Lithium bromide, dimer (Geo)Li2Br2
  4265 Lithium bromide, dimerLi2Br2
  4266 Beryllium dibromide (Geo)BeBr2
  4267 Beryllium dibromideBeBr2
  4268 Dibromoborane (1)HBBr2
  4269 Dibromomethane (Geo)CH2Br2
  4270 DibromomethaneCH2Br2


ΔHf: -30.1 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
Et3SeBr
 H=-30.1 HR=PW91D
 Se     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00392569 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50698901 +1  108.1984035 +1    0.0000000 +0     2     1     0
  C     2.00338548 +1  101.3949945 +1 -102.2746523 +1     1     2     3
  C     1.50648979 +1  109.4552432 +1   67.8437880 +1     4     1     2
  C     2.00268330 +1  100.3240613 +1 -101.8220313 +1     1     2     4
  C     1.50669734 +1  108.8306385 +1  -77.5226567 +1     6     1     2
 Br     2.64905746 +1  117.3022239 +1  126.9172050 +1     1     6     2
  H     1.08933074 +1  107.6160854 +1  122.6389490 +1     2     1     3
  H     1.09219687 +1  105.2058745 +1  116.7188829 +1     2     1     9
  H     1.10281005 +1  112.0364793 +1  -58.8639900 +1     3     2     1
  H     1.09825838 +1  112.5964347 +1  119.8526480 +1     3     2    11
  H     1.09878002 +1  111.4555891 +1  120.4911414 +1     3     2    12
  H     1.09417003 +1  103.2349080 +1  119.9621219 +1     4     1     5
  H     1.08808329 +1  108.2055955 +1  116.0139437 +1     4     1    14
  H     1.09699484 +1  112.5745486 +1  -65.8005425 +1     5     4     1
  H     1.10229399 +1  111.8627368 +1  120.8826499 +1     5     4    16
  H     1.09979060 +1  111.2842290 +1  119.0169757 +1     5     4    17
  H     1.08839176 +1  108.2491567 +1  123.6232117 +1     6     1     7
  H     1.09352096 +1  103.8724592 +1  116.3109877 +1     6     1    19
  H     1.10327027 +1  111.8692974 +1  -56.0620035 +1     7     6     1
  H     1.09666832 +1  112.8150415 +1  120.6555915 +1     7     6    21
  H     1.09966031 +1  111.3240593 +1  120.2762379 +1     7     6    22