Accuracy
FeCO(1,3-C4H6)2r
3344 FeCO(1,3-C4H6)2 (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.
KING PM7
FeCO(1,3-C4H6)2
<Fe-C><> <Fe-C(O)> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.11245000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.81691245 +1 88.7449280 +1 0.0000000 +0 1 2 0
C 2.08651187 +1 99.9467402 +1 -86.8028585 +1 1 2 3
C 2.08387763 +1 79.6865344 +1 174.9620000 +1 1 2 4
C 1.44738940 +1 71.5055148 +1 71.3731396 +1 5 1 2
C 1.44114179 +1 71.2494038 +1 -159.8378087 +1 2 1 3
O 1.14665794 +1 130.3557559 +1 179.9394877 +1 3 2 1
H 2.72959341 +1 155.8073592 +1 -124.1242607 +1 1 2 5
H 1.76763411 +1 72.7398221 +1 147.2314689 +1 9 1 2
H 2.54987375 +1 88.6725786 +1 65.9542248 +1 10 9 1
H 2.22016384 +1 86.1858670 +1 -92.6716765 +1 4 1 2
H 1.08803367 +1 114.8372105 +1 -136.1338315 +1 4 1 12
H 1.08653709 +1 118.3591635 +1 -130.6887261 +1 4 1 13
H 1.08636217 +1 118.3176764 +1 113.2602441 +1 5 1 6
H 1.08797262 +1 115.0871783 +1 130.8547880 +1 5 1 15
H 1.08430618 +1 122.0686087 +1 123.9965940 +1 6 5 1
H 1.08558351 +1 121.9692022 +1 -123.7964681 +1 7 2 1
H 1.08551475 +1 118.1652628 +1 -113.4082768 +1 2 1 7
H 1.08682073 +1 113.8377630 +1 -130.1187198 +1 2 1 19
C 1.08798443 +1 44.2006276 +1 25.6046569 +1 9 1 10
C 1.08548711 +1 58.3896725 +1 -28.7686592 +1 11 10 9
C 1.08484236 +1 33.5430311 +1 -52.0110642 +1 12 4 1