PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
be(ii)(cp)cl (jefkio)
2354 Be(II)(Cp)Cl (JEFKIO)
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ΔHf: -29.9 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.
PM7
Be(II)(Cp)Cl (JEFKIO)
H=-29.9 HR=PW91D
Cl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Be 1.82958615 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.90934133 +1 140.4670448 +1 0.0000000 +0 2 1 0
C 1.43496521 +1 67.9311430 +1 -118.8199954 +1 3 2 1
C 1.43483762 +1 108.0110516 +1 -56.0961120 +1 4 3 2
C 1.43484751 +1 108.0109519 +1 0.0609443 +1 5 4 3
C 1.43506269 +1 67.8708024 +1 -121.6535631 +1 3 2 4
H 1.07309805 +1 132.3393928 +1 -119.1279282 +1 3 2 7
H 1.07344551 +1 125.9629299 +1 -176.8896765 +1 4 3 5
H 1.07342648 +1 125.9643921 +1 -177.0320925 +1 5 4 6
H 1.07322695 +1 125.9731876 +1 -176.9500807 +1 6 5 4
H 1.07327212 +1 125.9573288 +1 -127.0777544 +1 7 3 2