Accuracy
Co(III)N6(3plus) (COTENC01)
3448 Co(III)N6(3+) (COTENC01)
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Geometry predicted using PM7
ΔHf: 587.5 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.
CHARGE=3 UHF PM7
Co(III)N6(3+) (COTENC01)
H=587.5 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.04555140 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.04531862 +1 84.9956521 +1 0.0000000 +0 1 2 0
N 2.04546928 +1 92.1288730 +1 90.6477128 +1 1 2 3
C 1.51855436 +1 109.1825255 +1 169.5121204 +1 4 1 2
C 1.52874908 +1 108.5484442 +1 37.1508737 +1 5 4 1
N 1.51884669 +1 108.5286285 +1 -48.7953594 +1 6 5 4
N 2.04553606 +1 92.1309858 +1 92.2512416 +1 1 2 4
C 1.51852063 +1 109.2048124 +1 77.2946650 +1 8 1 2
C 1.52875500 +1 108.5356083 +1 37.1595158 +1 9 8 1
N 1.51885334 +1 108.5352072 +1 -48.7640876 +1 10 9 8
H 2.15893469 +1 104.6296435 +1 -42.9798632 +1 2 1 3
H 1.78469815 +1 66.9543086 +1 138.6310386 +1 12 2 1
H 2.19768281 +1 135.3184506 +1 -0.1114270 +1 3 1 2
H 1.78367554 +1 64.6822812 +1 -64.0432817 +1 14 3 1
H 1.03224957 +1 111.6942747 +1 -91.0422392 +1 2 1 12
H 1.03264326 +1 111.2443712 +1 107.4070807 +1 3 1 14
H 1.03272601 +1 111.1732190 +1 121.1343941 +1 4 1 5
H 1.12862709 +1 111.3939313 +1 122.0322700 +1 5 4 6
H 1.11627884 +1 109.0651924 +1 115.6699512 +1 5 4 19
H 1.11626322 +1 111.9952679 +1 120.4256737 +1 6 5 7
H 1.12848100 +1 110.6557615 +1 117.1149981 +1 6 5 21
H 1.03226459 +1 109.4762723 +1 159.6364832 +1 7 6 5
H 1.03269660 +1 111.1414226 +1 121.1260826 +1 8 1 9
H 1.12862196 +1 111.3948360 +1 122.0219343 +1 9 8 10
H 1.11626670 +1 109.0771585 +1 115.6762038 +1 9 8 25
H 1.11624898 +1 111.9961260 +1 120.4321022 +1 10 9 11
H 1.12850826 +1 110.6497936 +1 117.1118854 +1 10 9 27
H 1.03225587 +1 109.4713712 +1 159.5839827 +1 11 10 9
H 1.03268653 +1 111.1132476 +1 -117.5534730 +1 2 1 16
H 1.03231663 +1 111.7510837 +1 117.6807944 +1 3 1 17
H 1.03230590 +1 111.7569645 +1 117.6148509 +1 4 1 18
H 1.03263104 +1 109.6764460 +1 115.3655501 +1 7 6 23
H 1.03228669 +1 111.7459483 +1 117.5918906 +1 8 1 24
H 1.03265983 +1 109.6743533 +1 115.3736397 +1 11 10 29
C 1.12862561 +1 37.1148830 +1 -38.9509529 +1 13 12 2
C 1.12858909 +1 40.0611212 +1 36.1241184 +1 14 3 15