Accuracy
os2(c8h8)(co)6r
7579 Os2(C8H8)(CO)6 (Geo)
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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
Os2(C8H8)(CO)6
<> <Os-C(C=O)><> <><><> <><><> <Os-C(C8H8)> GR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Os 4.76325407 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.93251800 +1 117.8971369 +1 0.0000000 +0 1 2 0
C 1.83339450 +1 122.6267659 +1 113.0100748 +1 1 2 3
C 1.83403312 +1 136.5850103 +1 129.7255368 +1 1 2 4
C 2.22989300 +1 70.3941934 +1 40.1372973 +1 2 1 3
C 1.43151717 +1 100.6220693 +1 46.5990525 +1 6 2 1
C 1.36789980 +1 133.2543383 +1 -39.9243272 +1 7 6 2
C 1.43457160 +1 66.9395600 +1 -87.9892254 +1 6 2 1
C 1.47169187 +1 126.7672971 +1 99.3449170 +1 9 6 2
C 1.34241784 +1 118.5394278 +1 -66.2059582 +1 10 9 6
C 1.50146064 +1 117.6992657 +1 6.9742481 +1 11 10 9
C 1.57153086 +1 112.3082395 +1 95.7796327 +1 12 11 10
H 1.11512882 +1 122.4468078 +1 169.6315732 +1 6 2 1
H 1.10547049 +1 111.6828044 +1 135.5206968 +1 7 6 2
H 1.09893057 +1 115.8644066 +1 171.8150589 +1 8 7 6
H 1.11065487 +1 114.0528890 +1 -117.0863055 +1 9 6 2
H 1.08484978 +1 116.9745746 +1 118.0272587 +1 10 9 6
H 1.08374898 +1 123.4864842 +1 -170.7090532 +1 11 10 9
H 1.11877603 +1 108.3169024 +1 -147.8344259 +1 12 11 10
H 1.13468604 +1 104.5305043 +1 152.9618990 +1 13 12 11
O 1.16293606 +1 169.6317383 +1 -15.7464033 +1 5 1 2
O 1.17488109 +1 163.9014423 +1 36.0167807 +1 4 1 2
O 1.17010000 +1 157.8783572 +1 -27.9355529 +1 3 1 2
C 1.85597674 +1 93.1477860 +1 170.2330327 +1 2 1 3
C 1.82394735 +1 119.9919696 +1 -98.3824661 +1 2 1 3
C 1.90233101 +1 148.4718475 +1 70.5848819 +1 2 1 3
O 1.16227958 +1 174.0029518 +1 -30.1070026 +1 25 2 1
O 1.16503429 +1 173.2848240 +1 49.8648377 +1 26 2 1
O 1.15789771 +1 175.8248726 +1 13.1740260 +1 27 2 1