Accuracy
w2(co)10 dianion
7408 W2(CO)10 dianion
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -407.5 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=-2 SYMMETRY UHF PULAY PM7
W2(CO)10 dianion
H=-407.5 HR=PW91D
W 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
W 2.53599737 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.30460685 +1 90.8388850 +1 0.0000000 +0 2 1 0
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 2 1 3
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 2 1 4
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 2 1 5
C 2.30460685 +0 90.8388850 +0 45.0000000 +0 1 2 3
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 1 2 7
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 1 2 8
C 2.30460685 +0 90.8388850 +0 90.0000000 +0 1 2 9
C 2.18410969 +1 180.0000000 +0 180.0000000 +0 1 2 3
C 2.18410969 +0 180.0000000 +0 180.0000000 +0 2 1 3
O 1.15765767 +1 143.2124826 +1 180.0000000 +0 3 1 2
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 4 1 2
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 5 1 2
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 6 1 2
O 1.17586163 +1 180.0000000 +0 0.0000000 +0 12 2 5
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 7 2 1
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 8 2 1
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 9 2 1
O 1.15765767 +0 143.2124826 +0 180.0000000 +0 10 2 1
O 1.17586163 +0 180.0000000 +0 0.0000000 +0 11 1 7
3 1 4 5 6 7 8 9 10
3 2 4 5 6 7 8 9 10
11 1 12
13 1 14 15 16 18 19 20 21
13 2 14 15 16 18 19 20 21
17 1 22