Accuracy

Co(III)C3N3 (FEFRUD)   3452 Co(III)C3N3 (FEFRUD)

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    #  Species Formula
  3442 Bicyclopentadienyl cobaltC10H10Co
  3443 Co(II)Cp2 (DCYPCO) (Geo)C10H10Co
  3444 Co(II)Cp2 (DCYPCO)C10H10Co
  3445 Co(V)(CN)4 (Geo)C4N4Co
  3446 Co(II)(en)3 (Geo)C6H24N6Co
  3447 Co(III)N6(3+) (COTENC01) (Geo)C6H24N6Co
  3448 Co(III)N6(3+) (COTENC01)C6H24N6Co
  3449 Co(II)N6(2+) (QICSOK) (Geo)C6H24N6Co
  3450 Co(II)N6(2+) (QICSOK)C6H24N6Co
  3451 Co(III)C3N3 (FEFRUD) (Geo)C9H15N6Co
  3452 Co(III)C3N3 (FEFRUD) C9H15N6Co
  3453 Co(III)N6(2+) (FAMYEX) (Geo)H15N6O2Co
  3454 Co(III)N6(2+) (FAMYEX)H15N6O2Co
  3455 Co(CO)4C4O4Co
  3456 Co(CO)4(-) (FUBYOQ) (Geo)C4O4Co
  3457 Co(CO)3NO (Geo)C3NO4Co
  3458 Co(III)O2N4(+) (OXENCO) (Geo)C6H14N4O4Co
  3459 Co(III)N4O2(+) (AETXCO) (Geo)C6H16N4O4Co
  3460 Co(III)N4O2(+) (AETXCO)C6H16N4O4Co
  3461 Co(III)O2N4(+) (OXENCO)C6H16N4O4Co
  3462 Co(III)N6(+) (NIXGEG) (Geo)C6H18N6O4Co


ΔHf: 58.2 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.
  
 UHF PM7
Co(III)C3N3 (FEFRUD)
 H=58.2 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.13255708 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.13185794 +1   87.2242723 +1    0.0000000 +0     1     2     0
  N     2.13230857 +1   87.0240126 +1  -87.2112440 +1     1     2     3
  C     1.73283853 +1   88.2205820 +1 -175.6668691 +1     1     4     2
  C     1.73314250 +1   88.2909048 +1  175.5181550 +1     1     2     4
  C     1.73290100 +1   88.0672733 +1   96.1766218 +1     1     2     6
  N     1.17120578 +1  172.1836139 +1  130.1309006 +1     5     1     7
  N     1.17117017 +1  122.5094768 +1  173.5578799 +1     6     2     1
  N     1.17124754 +1  121.9636408 +1 -173.7447750 +1     7     2     1
  C     1.50484180 +1  119.3129252 +1   43.4342543 +1     2     1     3
  C     1.53948181 +1  109.9773705 +1  -61.4955397 +1    11     2     1
  C     1.50483683 +1  119.3176658 +1  -43.4382010 +1     3     1     2
  C     1.53951885 +1  109.9572047 +1  -61.7907333 +1    13     3     1
  C     1.50491374 +1  119.3780094 +1   43.7530303 +1     4     1     2
  C     1.53956559 +1  109.9666224 +1  -61.6930781 +1    15     4     1
  H     1.12562312 +1  108.5426368 +1 -118.3520134 +1    11     2    12
  H     1.10899987 +1  108.8499911 +1 -167.1624786 +1    12    11     2
  H     1.11026102 +1  109.8260751 +1  114.7991025 +1    12    11    18
  H     1.12562821 +1  108.5466424 +1 -118.3297712 +1    13     3    14
  H     1.11011025 +1  109.8514693 +1  -52.3963453 +1    14    13     3
  H     1.10897519 +1  108.8594697 +1 -114.8741003 +1    14    13    21
  H     1.12554946 +1  108.5572969 +1 -118.3519995 +1    15     4    16
  H     1.11014683 +1  109.8301799 +1  -52.5472298 +1    16    15     4
  H     1.10893281 +1  108.8606336 +1 -114.8536318 +1    16    15    24
  H     1.02644967 +1  103.0694610 +1  123.7445535 +1     2     1    11
  H     1.02631012 +1  103.1690962 +1  112.4287144 +1     2     1    26
  H     1.02640111 +1  103.1647863 +1 -123.8362278 +1     3     1    13
  H     1.02655737 +1  103.1256498 +1 -112.3865914 +1     3     1    28
  H     1.02647316 +1  103.1481738 +1  123.8307161 +1     4     1    15
  H     1.02651476 +1  103.1270478 +1  112.3779852 +1     4     1    30