Accuracy

asp-asp   1458 ASP-ASP

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    #  Species Formula
  1448 Li(I)O6(+) (COLGEP)H30LiC12O6
  1449 Li(I)O6(+) (LOLNOP01) (Geo)H30LiC12O6
  1450 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1451 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1452 Li(I)O4 (FECWIT)H10LiC6NO6
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-TrinitroethaneC2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASP C8H11N2O7
  1459 2,4,6-TrinitroanisoleC7H5N3O7
  1460 2,4,6-TrinitrophenetoleC8H7N3O7
  1461 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1462 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1463 TetraethylpyromellitateC18H22O8
  1464 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1465 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1466 Beryllium (EDTA)H12BeC10N2O8
  1467 TetranitromethaneCN4O8
  1468 Glycerol trinitrateC3H5N3O9


ΔHf: -269.0 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
ASP-ASP
 HR=PW91D H=-269.0
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54409953 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54312086 +1  109.9888593 +1    0.0000000 +0     1     2     0
  C     1.49736325 +1  112.6052641 +1  -86.1854495 +1     2     1     3
  N     1.42641103 +1  109.8448697 +1  130.3538630 +1     1     2     3
  O     1.21084784 +1  120.7406837 +1 -109.4244672 +1     3     1     2
  O     1.20826460 +1  128.9386084 +1   35.9636555 +1     4     2     1
  H     1.00270687 +1  115.8141850 +1 -138.0981903 +1     5     1     2
  H     1.14482210 +1  107.6316449 +1  114.7161361 +1     1     2     5
  H     1.11747720 +1  109.3930331 +1 -122.2677130 +1     2     1     4
  H     1.11791654 +1  110.3561277 +1 -115.4703729 +1     2     1    10
  O     1.35067841 +1  110.4573531 +1  178.5022184 +1     4     2     7
  C     2.45977748 +1  146.5208062 +1  170.5223476 +1     3     1     6
  C     1.53503810 +1   94.2829905 +1  150.6377690 +1    13     3     1
  C     1.53072331 +1   94.6395993 +1  111.2103278 +1    13     3    14
  C     1.49486957 +1  113.4689650 +1 -179.4375868 +1    14    13     3
  N     1.38560118 +1  116.6244871 +1   12.9438761 +1     3     1    13
  O     1.20161060 +1  127.1071110 +1   40.1458217 +1    15    13     3
  O     1.20096742 +1  127.8725587 +1 -152.1998509 +1    16    14    13
  H     1.02886249 +1  117.9627665 +1  -17.9548988 +1    17     3     1
  H     1.13376450 +1  136.9745363 +1  122.9395302 +1    13     3    15
  H     1.12088588 +1  110.9048522 +1 -123.5904581 +1    14    13    16
  H     1.11703025 +1  109.9267092 +1 -114.2847843 +1    14    13    22
  O     1.36106424 +1  111.4581768 +1 -176.9454569 +1    16    14    19
  O     1.34947121 +1  110.7431087 +1  178.6023260 +1    15    13    18
  H     0.98832836 +1  113.5482482 +1 -179.1948716 +1    24    16    14
  H     0.99275910 +1  113.6410645 +1  179.8702313 +1    12     4     2
  H     0.99243856 +1  113.7363201 +1  179.4595668 +1    25    15    13