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

tl(iii)c2o2 (mtlaca)   8000 Tl(III)C2O2 (MTLACA)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7990 Cyclopentadienyl thallium (Geo)C5H5Tl
  7991 Thallium cyclopentadienylC5H5Tl
  7992 Tl(I)N3(+) (DUCDIO) (Geo)C9H21N3Tl
  7993 Tl(I)N3(+) (DUCDIO)C9H21N3Tl
  7994 Tl(III)N6(3+) (BOWKIH) (Geo)C6H24N6Tl
  7995 Tl(III)N6(3+) (BOWKIH)C6H24N6Tl
  7996 Tl(III)N4C2(+) (LUWWIJ) (Geo)C8H18N6Tl
  7997 Tl(III)N4C2(+) (LUWWIJ)C8H18N6Tl
  7998 TlBO2 (Geo)BO2Tl
  7999 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl
  8000 Tl(III)C2O2 (MTLACA) C7H13O2Tl
  8001 Thallium tris-8-quinolinol (Geo)C27H18N3O3Tl
  8002 Thallium tris-8-quinolinolC27H18N3O3Tl
  8003 TlOH.3(H2O)H7O4Tl
  8004 TlOH.3(H2O) (Geo)H7O4Tl
  8005 Tl(I)(H2O)4H8O4Tl
  8006 Tl(I)(H2O)4 (Geo)H8O4Tl
  8007 Tl(III)(H2O)6H12O6Tl
  8008 Tl(III)(H2O)6 (Geo)H12O6Tl
  8009 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  8010 Thallium(III) tris-acetateC6H9O6Tl


ΔHf: -45.0 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
Tl(III)C2O2 (MTLACA)
 H=-45.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.23194198 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.23213595 +1   90.8159865 +1    0.0000000 +0     1     2     0
  C     2.19957045 +1  102.2150614 +1 -102.4589603 +1     1     2     3
  C     1.25623521 +1  119.4545966 +1   -4.8658139 +1     3     1     2
  C     2.19978595 +1  101.7960683 +1 -155.0811285 +1     1     2     4
  C     1.51237287 +1  112.3202301 +1 -178.1327709 +1     5     3     1
  H     3.02763233 +1  145.5551130 +1   43.0144248 +1     2     1     3
  H     1.77386896 +1   52.3013274 +1  171.7726373 +1     8     2     1
  H     1.77708866 +1   73.9590765 +1   64.1577958 +1     8     2     9
  H     1.08363872 +1  106.2918742 +1   65.1525818 +1     4     1     2
  H     1.08194512 +1  106.5795909 +1  119.9027524 +1     4     1    11
  H     1.08267022 +1  106.4039465 +1  120.4541205 +1     4     1    12
  H     1.08197720 +1  106.6227466 +1  178.2810259 +1     6     1     2
  H     1.08387806 +1  106.1495477 +1  119.7959972 +1     6     1    14
  H     1.08258397 +1  106.3897062 +1  119.6315139 +1     6     1    15
  H     1.09752722 +1  110.9575587 +1  121.0257583 +1     7     5     3
  H     1.09992075 +1  111.5262047 +1 -120.0913460 +1     7     5    17
  H     1.09785366 +1  110.8129914 +1 -119.9068623 +1     7     5    18
  H     2.10557119 +1  158.0218725 +1  178.5178910 +1     5     3     7
  C     1.25596040 +1  119.4697830 +1  -36.9209862 +1     2     1     8
  C     1.09284451 +1   36.9262998 +1    2.7133976 +1    20     5     3
  C     1.09805076 +1   40.3819842 +1  -15.8194457 +1     8     2    10