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

ca(ii)n2o2br2 (tapkea)   4307 Ca(II)N2O2Br2 (TAPKEA)

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    #  Species Formula
  4297 SiH2CBr (ZUHPIB) (Geo)C2H8Si2Br2
  4298 SiH2CBr (ZUHPIB)C2H8Si2Br2
  4299 Sulfur dibromideSBr2
  4300 Thionyl bromide (Geo)OSBr2
  4301 Dibromine disulfideS2Br2
  4302 Potassium bromide, dimer (Geo)K2Br2
  4303 Potassium bromide, dimerK2Br2
  4304 Calcium dibromide (Geo)CaBr2
  4305 Calcium dibromideCaBr2
  4306 Ca(II)N2O2Br2 (TAPKEA) (Geo)C12H18N2O2CaBr2
  4307 Ca(II)N2O2Br2 (TAPKEA) C12H18N2O2CaBr2
  4308 Titanium dibromideTiBr2
  4309 Titanium(IV) oxide dibromide (Geo)OTiBr2
  4310 Titanium(IV) oxide dibromideOTiBr2
  4311 Chromium(VI) dibromide dioxideO2CrBr2
  4312 Chromium(VI) dibromide dioxide (Geo)O2CrBr2
  4313 Manganese dibromide (Geo)MnBr2
  4314 Manganese(IV) oxide dibromideOMnBr2
  4315 Manganese(IV) oxide dibromide (Geo)OMnBr2
  4316 Mn(II)(H2O)4Br2(trans)H8O4MnBr2
  4317 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