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

cs(i)(cp)o6 (qextoc)   6288 Cs(I)(Cp)O6 (QEXTOC)

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    #  Species Formula
  6278 Cs(I)(C6)2O2(+) (WIVRAU) (Geo)C26H24O2Cs
  6279 Cs(I)(C6)2O2(+) (WIVRAU)C26H24O2Cs
  6280 Cesium nitrite (Geo)NO2Cs
  6281 Cesium nitrateNO3Cs
  6282 Cesium nitrate (Geo)NO3Cs
  6283 Cs(+)(H2O)4H8O4Cs
  6284 Cs(+)(H2O)4 (Geo)H8O4Cs
  6285 Cs(I)O6(+) (CSTHXD) (Geo)C12H24O6Cs
  6286 Cs(I)O6(+) (CSTHXD)C12H24O6Cs
  6287 Cs(I)(Cp)O6 (QEXTOC) (Geo)C17H29O6Cs
  6288 Cs(I)(Cp)O6 (QEXTOC) C17H29O6Cs
  6289 Cs(I)O6N2(+) (CSCRYP10) (Geo)C18H36N2O6Cs
  6290 Cs(I)O6N2(+) (CSCRYP10)C18H36N2O6Cs
  6291 Cs(0)O8 (DUBCIM) (Geo)C24H48O12Cs
  6292 Cs(0)O8 (DUBCIM)C24H48O12Cs
  6293 Nonactin-cesium (NONACU) (Geo)C40H64O12Cs
  6294 Cesium fluorideFCs
  6295 Cesium fluoride (Geo)FCs
  6296 Cs(+)(H2O)3.FH6O3FCs
  6297 Cs(+)(H2O)3.F (Geo)H6O3FCs
  6298 Cesium tetrafluoroaluminateF4AlCs


ΔHf: -262.4 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
Cs(I)(Cp)O6 (QEXTOC)
 H=-262.4 HR=PW91D
 Cs     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.19119778 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.20827061 +1  165.2963057 +1    0.0000000 +0     1     2     0
  O     3.27616901 +1  102.9008462 +1 -164.2270340 +1     1     2     3
  H     2.21128385 +1   87.9422199 +1  -90.8127529 +1     2     1     3
  C     2.21326866 +1   62.2695314 +1  -71.1711276 +1     5     2     1
  H     1.06245225 +1  102.8804062 +1 -176.4567580 +1     6     5     2
  C     1.41279172 +1  130.8466477 +1  174.7165771 +1     6     5     7
  H     1.06405916 +1  125.7870028 +1 -175.9001142 +1     8     6     5
  C     1.41345924 +1  108.1331749 +1  177.5610595 +1     8     6     9
  H     1.06204850 +1  126.1518857 +1 -175.6315415 +1    10     8     6
  O     3.30379848 +1   65.2409104 +1  -62.6188713 +1     3     1     2
  O     2.96140226 +1   90.5774188 +1  -61.9150039 +1    12     3     1
  O     3.25152616 +1   68.4702288 +1 -108.4644129 +1     4     1     2
  O     2.96100799 +1  114.9727208 +1  -22.7609125 +1    14     4     1
  C     1.42191114 +1   97.6960677 +1   18.8418240 +1     3     1    12
  H     1.10248832 +1  108.4592111 +1  176.3649063 +1    16     3     1
  H     1.10716755 +1  111.2043000 +1 -120.0566611 +1    16     3    17
  C     1.42447865 +1   36.8942041 +1  -67.3738277 +1    12     3    13
  H     1.10210005 +1  109.4403649 +1 -155.5139725 +1    19    12     3
  H     1.11108434 +1  110.2214549 +1 -119.2550761 +1    19    12    20
  C     1.41441265 +1  140.4279061 +1   56.8643848 +1    12     3    19
  H     1.10412912 +1  111.1971833 +1  -74.9998422 +1    22    12     3
  H     1.10849624 +1  102.1689042 +1 -116.3655366 +1    22    12    23
  C     1.41889980 +1   54.6081674 +1  141.8330381 +1    13    12     3
  H     1.10916876 +1  111.0216105 +1  -88.6640904 +1    25    13    12
  H     1.10622477 +1  109.3091516 +1 -119.2924636 +1    25    13    26
  C     1.42301915 +1  145.9367511 +1  -80.8649433 +1    13    12    25
  H     1.10256020 +1  107.3273508 +1  151.5593323 +1    28    13    12
  H     1.11586794 +1  112.4455041 +1 -119.5722383 +1    28    13    29
  C     1.41870277 +1  105.3765656 +1 -140.4734856 +1     4     1    14
  H     1.10280387 +1  108.8161154 +1 -175.0132787 +1    31     4     1
  H     1.10458522 +1  111.0599456 +1 -120.4509911 +1    31     4    32
  C     1.41965311 +1  104.2247760 +1  121.6391353 +1     4     1    31
  H     1.10455427 +1  110.4593027 +1  -56.8557419 +1    34     4     1
  H     1.10216488 +1  109.4172387 +1 -120.5420592 +1    34     4    35
  C     1.42186840 +1   38.3975092 +1  155.2541399 +1    14     4    15
  H     1.11623993 +1  112.6254653 +1  -83.5966369 +1    37    14     4
  H     1.10260607 +1  106.6732507 +1 -119.3686396 +1    37    14    38
  C     1.42014006 +1  118.4122418 +1  -93.4714401 +1    14     4    37
  H     1.10658781 +1  109.3263245 +1  106.1828512 +1    40    14     4
  H     1.11068606 +1  111.0046054 +1 -118.8330692 +1    40    14    41
  C     1.41484552 +1   50.8033957 +1  154.5791074 +1    15    14     4
  H     1.10886541 +1  102.0948935 +1 -154.6932529 +1    43    15    14
  H     1.10395721 +1  111.0884730 +1 -116.3774289 +1    43    15    44
  C     1.42379766 +1   76.8072743 +1  136.7514035 +1    15    14    43
  H     1.11109574 +1  110.3119090 +1   21.5709639 +1    46    15    14
  H     1.10210510 +1  109.2681386 +1 -119.3598931 +1    46    15    47
  C     1.42231089 +1   97.9280298 +1  116.1752147 +1     3     1    16
  H     1.10721481 +1  111.0104770 +1  -53.5510382 +1    49     3     1
  H     1.10219542 +1  108.6277107 +1 -120.1712988 +1    49     3    50
  H     1.06326680 +1  111.3416870 +1  103.3311461 +1     2     1     5
  C     1.06321384 +1   31.1168831 +1    2.3378409 +1     5     2     6