Accuracy

ca(ii)n2o2br2 (tapkea)   4305 Ca(II)N2O2Br2 (TAPKEA)

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    #  Species Formula
  4295 SiH2CBr (ZUHPIB) (Geo)C2H8Si2Br2
  4296 SiH2CBr (ZUHPIB)C2H8Si2Br2
  4297 Sulfur dibromideSBr2
  4298 Thionyl bromide (Geo)OSBr2
  4299 Dibromine disulfideS2Br2
  4300 Potassium bromide, dimer (Geo)K2Br2
  4301 Potassium bromide, dimerK2Br2
  4302 Calcium dibromide (Geo)CaBr2
  4303 Calcium dibromideCaBr2
  4304 Ca(II)N2O2Br2 (TAPKEA) (Geo)C12H18N2O2CaBr2
  4305 Ca(II)N2O2Br2 (TAPKEA) C12H18N2O2CaBr2
  4306 Titanium dibromideTiBr2
  4307 Titanium(IV) oxide dibromide (Geo)OTiBr2
  4308 Titanium(IV) oxide dibromideOTiBr2
  4309 Chromium(VI) dibromide dioxideO2CrBr2
  4310 Chromium(VI) dibromide dioxide (Geo)O2CrBr2
  4311 Manganese dibromide (Geo)MnBr2
  4312 Manganese(IV) oxide dibromideOMnBr2
  4313 Manganese(IV) oxide dibromide (Geo)OMnBr2
  4314 Mn(II)(H2O)4Br2(trans)H8O4MnBr2
  4315 Mn(II)(H2O)4Br2(trans) (Geo)H8O4MnBr2


ΔHf: -211.4 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
Ca(II)N2O2Br2 (TAPKEA)
 H=-211.4 HR=PW91D
 Ca     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.78254744 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.24580435 +1   75.6300072 +1    0.0000000 +0     1     2     0
  N     2.44373584 +1  134.9304789 +1 -102.0300418 +1     1     2     3
  C     1.34574570 +1  120.6660890 +1  123.9465542 +1     4     1     2
  C     1.40647621 +1  122.3060022 +1  167.5607440 +1     5     4     1
  C     1.48474120 +1  120.2856758 +1 -179.2987898 +1     6     5     4
  C     1.39508114 +1  118.3244293 +1  179.8597364 +1     6     5     7
  C     1.39341990 +1  119.3195960 +1   -0.0751927 +1     8     6     5
  C     1.34983622 +1  119.1840934 +1  168.1277945 +1     4     1     5
  H     1.10143459 +1  117.5723388 +1 -179.6790081 +1     5     4     6
  H     1.08960115 +1  120.3420253 +1 -179.9078892 +1     8     6     9
  H     1.08636605 +1  120.6456700 +1  179.8501203 +1     9     8     6
  H     1.10013166 +1  117.2701842 +1   12.0527199 +1    10     4     1
  H     1.10171766 +1  111.3673410 +1  -98.6405083 +1     7     6     5
  H     1.10212642 +1  112.5279656 +1  120.1628351 +1     7     6    15
  H     1.10067701 +1  112.2220203 +1  119.9085536 +1     7     6    16
  H     0.97593213 +1  124.1356935 +1   -1.3153867 +1     3     1     2
  H     0.97707192 +1  123.5420998 +1  146.0617542 +1     3     1    18
 Br     2.77846931 +1   84.0667819 +1 -160.0009976 +1     1     4     2
  O     2.32877115 +1   73.1537296 +1 -165.3638457 +1     1     2    18
  H     0.97771371 +1  115.0169065 +1  -97.5837217 +1    21     1     2
  H     0.98233729 +1  117.6848594 +1  121.6035945 +1    21     1    22
  N     2.54398365 +1   94.6615661 +1  -69.9471883 +1     1     2    21
  C     1.34890923 +1  112.3521728 +1  -40.6599973 +1    24     1     2
  C     1.40322254 +1  122.4457719 +1 -138.8071036 +1    25    24     1
  C     1.48533267 +1  120.5337883 +1  178.2692066 +1    26    25    24
  H     1.09943170 +1  112.3023750 +1  139.1402438 +1    27    26    25
  H     1.10019752 +1  112.8345994 +1 -120.8605724 +1    27    26    28
  H     1.10351350 +1  110.8088059 +1 -119.5382744 +1    27    26    29
  C     1.39732029 +1  118.3097068 +1 -178.7833807 +1    26    25    27
  C     1.39160328 +1  119.3919477 +1   -0.5780647 +1    31    26    25
  C     1.34995960 +1  115.8319606 +1 -141.0967248 +1    24     1    25
  H     1.09671998 +1  116.9879497 +1  -41.8795383 +1    33    24     1
  H     1.08714054 +1  120.9445058 +1  179.5153289 +1    32    31    26
  H     1.08958707 +1  120.2627693 +1  179.5628474 +1    31    26    32
  H     1.10057208 +1  117.0736518 +1 -179.4493735 +1    25    24    26