Accuracy
VC11O (BEYRIG)
3031 VC11O (BEYRIG)
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Geometry predicted using PM7
ΔHf: 1.5 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.
UHF PULAY PM7
VC11O (BEYRIG)
H=1.5 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.71426362 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.25622230 +1 119.6657353 +1 0.0000000 +0 1 2 0
C 3.02104292 +1 0.7307101 +1 91.7976247 +1 1 2 3
C 2.32418391 +1 59.9399145 +1 -62.9706247 +1 3 1 2
C 1.44319099 +1 71.7615064 +1 -77.6098159 +1 5 3 1
C 1.43900127 +1 107.7172945 +1 -3.2408425 +1 6 5 3
C 2.25841498 +1 118.3827194 +1 121.6782924 +1 1 2 3
C 1.42870214 +1 73.4060029 +1 144.0231675 +1 8 1 2
C 1.43936086 +1 108.0151910 +1 -59.8791745 +1 9 8 1
C 1.44292616 +1 107.7161007 +1 -4.9470478 +1 10 9 8
C 1.44739743 +1 72.3545825 +1 -115.6483013 +1 8 1 9
H 1.08226278 +1 128.6631119 +1 157.9564887 +1 3 1 5
H 2.25331038 +1 86.0243538 +1 -102.1605749 +1 3 1 13
H 1.08166539 +1 161.9939850 +1 -163.6945689 +1 5 3 6
H 1.08141894 +1 125.3515235 +1 -167.4438638 +1 6 5 7
H 1.08089157 +1 125.5008639 +1 -167.1702773 +1 7 6 5
H 1.08264811 +1 128.4583626 +1 -121.1038600 +1 8 1 12
H 1.08070744 +1 125.8725650 +1 -172.1994477 +1 9 8 10
H 1.08122874 +1 125.5823959 +1 -167.4555252 +1 10 9 11
H 1.08170446 +1 125.4022826 +1 -170.6184587 +1 11 10 9
H 1.08120115 +1 125.3611843 +1 -124.4099711 +1 12 8 1
H 1.06616537 +1 117.1689105 +1 -101.9630492 +1 4 2 12
H 1.06623246 +1 117.2897296 +1 -179.9501799 +1 4 2 23
C 1.08138959 +1 31.6634633 +1 -51.9903731 +1 14 3 1