Accuracy

be(ii)(cp)cl (jefkio)   2353 Be(II)(Cp)Cl (JEFKIO)

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    #  Species Formula
  2343 2-Chloropropene (Geo)C3H5Cl
  2344 1-ChloropropaneC3H7Cl
  2345 1-Chloropropane (Geo)C3H7Cl
  2346 2-ChloropropaneC3H7Cl
  2347 2-Chloropropane (Geo)C3H7Cl
  2348 1-Chloro-2-methylpropaneC4H9Cl
  2349 2-Chloro-2-methylpropaneC4H9Cl
  2350 2-Chloro-2-methylpropane (Geo)C4H9Cl
  2351 1-ChloropentaneC5H11Cl
  2352 Be(II)(Cp)Cl (JEFKIO) (Geo)H5BeC5Cl
  2353 Be(II)(Cp)Cl (JEFKIO) H5BeC5Cl
  2354 Cyclo C5H5 beryllium chloride (Geo)H5BeC5Cl
  2355 ChlorobenzeneC6H5Cl
  2356 Chlorobenzene (Geo)C6H5Cl
  2357 Benzyl chlorideC7H7Cl
  2358 1-Chloro-4-ethylbenzeneC8H9Cl
  2359 1-ChloronaphthaleneC10H7Cl
  2360 2-ChloronaphthaleneC10H7Cl
  2361 Cyanogen Chloride (Geo)CNCl
  2362 Cyanogen chlorideCNCl
  2363 Cyanogen chloride (Geo)CNCl


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