Accuracy
tc(cp)(c6h6)
4915 Tc(Cp)(C6H6)
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Geometry predicted using PM7
ΔHf: 68.7 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.
Dipole: 0.3 Debye, 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.
I.P.: 4.0 eV, 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.
PM7
Tc(Cp)(C6H6)
I=4.029 IR=PW91D D=0.26 DR=PW91D H=68.7 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.39327236 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.39575408 +1 62.6229671 +1 0.0000000 +0 1 2 0
C 1.37588336 +1 73.2663099 +1 100.5081532 +1 2 1 3
C 1.37549309 +1 73.2998970 +1 -100.5538385 +1 3 1 2
C 1.47197741 +1 119.0962675 +1 42.4589802 +1 5 3 1
C 2.30680523 +1 174.3567173 +1 104.9174196 +1 1 2 3
C 1.43180955 +1 73.1237418 +1 106.2518963 +1 7 1 2
C 1.43849907 +1 70.3830156 +1 -116.7891223 +1 7 1 8
C 1.43100512 +1 108.3848387 +1 -61.7551693 +1 8 7 1
C 1.43722918 +1 108.0328240 +1 -0.3925041 +1 10 8 7
H 1.08367339 +1 136.5190589 +1 120.0407990 +1 2 1 4
H 1.08361642 +1 136.6061436 +1 -120.2006346 +1 3 1 5
H 1.08365474 +1 122.6429789 +1 135.0608630 +1 4 2 1
H 1.08361518 +1 122.6614120 +1 -177.6397168 +1 5 3 6
H 1.07740178 +1 119.4185821 +1 -178.5895974 +1 6 5 3
H 1.07341919 +1 126.7663043 +1 -120.6025822 +1 7 1 9
H 1.07461622 +1 125.7301945 +1 -176.4291112 +1 8 7 10
H 1.07336053 +1 126.0357590 +1 -123.0537028 +1 9 7 1
H 1.07347492 +1 125.9243478 +1 -174.6351265 +1 10 8 11
H 1.07346237 +1 126.0394458 +1 -173.3004343 +1 11 10 8
C 1.47173853 +1 61.5495341 +1 102.2005779 +1 2 1 12
H 1.07764054 +1 119.4350548 +1 -131.0167228 +1 22 2 1