PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
FeCO(1,3-C4H6)2
3344 FeCO(1,3-C4H6)2
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ΔHf: 7.7 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.
KING PM7
FeCO(1,3-C4H6)2
H=7.7 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.44791769 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42922391 +1 115.4159649 +1 0.0000000 +0 2 1 0
C 1.44772512 +1 115.4303444 +1 -0.2025725 +1 3 2 1
C 3.18855521 +1 90.0299365 +1 90.5017848 +1 1 2 3
C 1.44294735 +1 90.2821412 +1 -0.8640352 +1 5 1 2
C 1.43206704 +1 116.1699534 +1 -89.5329564 +1 6 5 1
C 1.44357266 +1 116.0755800 +1 -0.1395614 +1 7 6 5
Fe 2.13242611 +1 70.4210893 +1 52.6701404 +1 7 6 8
C 1.81740658 +1 122.4681300 +1 -103.1609612 +1 9 7 6
O 1.14657787 +1 148.0203961 +1 -179.3227555 +1 10 7 9
H 1.08793043 +1 120.6295383 +1 -145.3546411 +1 1 2 5
H 1.08620312 +1 118.6664215 +1 -138.4605482 +1 1 2 12
H 1.08440350 +1 122.0507777 +1 -177.9663076 +1 2 1 3
H 1.08440334 +1 122.4630598 +1 -177.6296983 +1 3 2 4
H 1.08798680 +1 120.5888067 +1 55.2420865 +1 4 3 2
H 1.08626055 +1 118.6418760 +1 138.1961907 +1 4 3 16
H 1.08668447 +1 78.1984424 +1 119.3822916 +1 5 1 6
H 1.08788879 +1 133.8664199 +1 104.8847135 +1 5 1 18
H 1.08581415 +1 121.8219478 +1 177.0789082 +1 6 5 7
H 1.08556764 +1 121.9627219 +1 124.7102591 +1 7 6 9
H 1.08670004 +1 118.7248348 +1 166.4240706 +1 8 7 6
H 1.08798295 +1 120.7411680 +1 139.0030323 +1 8 7 22