Accuracy

li(i)2(cp)2o4 (danpox)   1408 Li(I)2(Cp)2O4 (DANPOX)

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    #  Species Formula
  1398 1-Butoxy-1-tert-butyldioxy-2-propanolC11H24O4
  1399 1,1-Ethanediol, 2-phenyl-, diacetateC12H14O4
  1400 Benzyl diacetateC12H14O4
  1401 Be(II)O4(2-) (YAMBOD) (Geo)H8BeC12O4
  1402 Be(II)O4(2-) (YAMBOD)H8BeC12O4
  1403 1,4,9,10-AnthracenetetroneC14H6O4
  1404 1,4-Dihydroxy-9,10-anthracenedioneC14H8O4
  1405 Diphenyl oxalateC14H10O4
  1406 Dimethyl naphthalene-2,6-dicarboxylateC14H12O4
  1407 Li(I)2(Cp)2O4 (DANPOX) (Geo)C16H26Li2O4
  1408 Li(I)2(Cp)2O4 (DANPOX) C16H26Li2O4
  1409 p-Diacetylbenzene diethyl ketalC18H30O4
  1410 Aspartic acidC4H7NO4
  1411 Glutamic acidC5H9NO4
  1412 4-NitrocatecholC6H5NO4
  1413 p-Nitrobenzoic acidC7H5NO4
  1414 Dinitrogen tetroxideN2O4
  1415 Dinitrogen tetroxide (Geo)N2O4
  1416 DinitromethaneCH2N2O4
  1417 m-DinitrobenzeneC6H4N2O4
  1418 o-DinitrobenzeneC6H4N2O4


ΔHf: -173.8 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
Li(I)2(Cp)2O4 (DANPOX)
 H=-173.8 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     4.23724374 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.25259856 +1   19.4007056 +1    0.0000000 +0     1     2     0
  O     2.22433598 +1  128.3812627 +1   93.6078306 +1     1     2     3
  H     2.22078513 +1  111.6031442 +1  133.3873953 +1     3     1     2
  C     1.48160288 +1   70.8173974 +1 -126.3790768 +1     3     1     5
  C     1.41850649 +1  108.5735207 +1   -6.0620755 +1     4     1     2
  H     1.10557971 +1  103.4856633 +1   61.3138503 +1     7     4     1
  H     1.10002172 +1  111.9052999 +1 -116.7935521 +1     7     4     8
  H     1.09275473 +1  110.1729782 +1 -124.6597822 +1     7     4     9
  C     1.42070051 +1  102.3989598 +1 -120.2675031 +1     4     1     7
  H     1.10508564 +1  109.1861476 +1 -176.8121810 +1    11     4     1
  H     1.10908849 +1  110.6408004 +1 -120.1160377 +1    11     4    12
  C     1.53275076 +1  104.2335956 +1 -120.7816767 +1    11     4    13
  H     1.10677164 +1  112.2396153 +1  -43.4083202 +1    14    11     4
  H     1.10459060 +1  111.4280854 +1 -123.0381337 +1    14    11    15
  C     2.37918912 +1  136.7941575 +1 -117.2760092 +1    14    11    16
  H     1.10369391 +1  136.1764516 +1    0.2746144 +1    17    14    11
  H     1.09460274 +1   92.9974795 +1  123.1238928 +1    17    14    18
  H     1.09511241 +1   94.1132151 +1  111.2107273 +1    17    14    19
  O     1.41400595 +1   33.0449325 +1  124.3028356 +1    17    14    20
  C     1.42026733 +1  107.2604089 +1  -78.0883956 +1     6     3     1
  C     1.42063562 +1   84.9200010 +1 -110.3147401 +1     3     1     6
  C     1.41282727 +1  107.2741517 +1   68.2475813 +1    23     3     1
  H     1.06371388 +1  126.3746689 +1 -178.0877189 +1    22     6     3
  O     2.20795355 +1  129.8347076 +1   77.1324741 +1     2     1     3
  O     2.21142990 +1  148.1058360 +1  146.6548925 +1     2     1    26
  H     1.06355981 +1  126.2940027 +1  178.6967101 +1    23     3    24
  H     1.06940384 +1  124.6427284 +1  178.8593481 +1    24    23     3
  C     1.41737254 +1  110.0277688 +1   18.7674563 +1    26     2     1
  C     1.42036420 +1  103.7713180 +1  122.1046105 +1    26     2    30
  C     1.42119437 +1  105.1753762 +1 -171.7753146 +1    27     2     1
  C     1.41479191 +1  115.0178570 +1 -126.3685143 +1    27     2    32
  H     1.10794927 +1  103.3682989 +1  -55.4907376 +1    30    26     2
  H     1.09667044 +1  112.1744922 +1  117.3968392 +1    30    26    34
  H     1.09349147 +1  109.9333362 +1  124.4201065 +1    30    26    35
  H     1.10512478 +1  109.2318143 +1  174.3053849 +1    31    26     2
  H     1.10808008 +1  110.6814042 +1  120.1900463 +1    31    26    37
  H     1.10697581 +1  110.4101636 +1  -69.7299573 +1    32    27     2
  H     1.10474258 +1  109.4085439 +1 -120.2184522 +1    32    27    39
  H     1.10463073 +1  103.1349533 +1  -55.1828097 +1    33    27     2
  H     1.09464331 +1  110.3348104 +1 -117.4595488 +1    33    27    41
  H     1.09533973 +1  111.8543903 +1 -123.9805754 +1    33    27    42
  C     1.41818956 +1  107.3274788 +1 -178.5247952 +1     6     3    22
  H     1.06313014 +1  126.3725317 +1 -178.9413529 +1    44     6     3
  H     2.20318633 +1  130.7823867 +1  178.4198679 +1    44     6    45
  C     1.06319345 +1   30.9115593 +1  -84.4930247 +1     5     3     1
  C     1.06880191 +1   31.8339528 +1    1.0795107 +1    46    44     6