Accuracy

be(ii)cl2n2 (mecybc)   2498 Be(II)Cl2N2 (MECYBC)

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    #  Species Formula
  2488 trans-DichloroethyleneC2H2Cl2
  2489 1,1-DichloroethaneC2H4Cl2
  2490 1,1-Dichloroethane (Geo)C2H4Cl2
  2491 trans-1,2-DichloroethaneC2H4Cl2
  2492 trans-1,2-Dichloroethane (Geo)C2H4Cl2
  2493 1,2-DichloropropaneC3H6Cl2
  2494 1,2-DichlorobenzeneC6H4Cl2
  2495 1,3-DichlorobenzeneC6H4Cl2
  2496 1,4-DichlorobenzeneC6H4Cl2
  2497 Be(II)Cl2N2 (MECYBC) (Geo)H6BeC4N2Cl2
  2498 Be(II)Cl2N2 (MECYBC) H6BeC4N2Cl2
  2499 Be(II)Cl2N2 (VALHAS) (Geo)H22BeC8N2Cl2
  2500 Be(II)Cl2N2 (VALHAS)H22BeC8N2Cl2
  2501 Chlorine monoxideOCl2
  2502 Cl2O (Geo)OCl2
  2503 Carbonyl chlorideCOCl2
  2504 Carbonyl chloride (Geo)COCl2
  2505 MethoxydichloroboraneH3BCOCl2
  2506 Be(II)Cl2 (ETBECL) (Geo)H10BeC4OCl2
  2507 Be(II)Cl2 (ETBECL)H10BeC4OCl2
  2508 Cl2O2O2Cl2


ΔHf: -69.8 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)Cl2N2 (MECYBC)
 H=-69.8 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     1.89984228 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     1.89994193 +1  124.9803774 +1    0.0000000 +0     1     2     0
  N     1.74678483 +1  104.7915877 +1 -120.7284868 +1     1     2     3
  C     2.58305475 +1  166.7341662 +1   67.4926423 +1     4     1     2
  N     1.74693487 +1  104.7927857 +1 -119.1510401 +1     1     2     4
  C     1.15112709 +1  165.6901798 +1  -67.4989022 +1     6     1     2
  C     1.43189110 +1  179.2763761 +1  178.5805570 +1     7     6     1
  H     1.11135531 +1  111.9495928 +1   62.1845422 +1     5     4     1
  H     1.11155963 +1  111.9455126 +1 -119.6091928 +1     5     4     9
  H     1.10809060 +1  112.2390994 +1 -120.1694315 +1     5     4    10
  H     1.11133326 +1  111.8276778 +1  -62.3153042 +1     8     7     1
  H     1.10812014 +1  112.5329458 +1 -120.3434756 +1     8     7    12
  H     1.11153599 +1  111.7837448 +1 -120.2567538 +1     8     7    13
  C     1.15129490 +1  166.3583448 +1   -0.0484482 +1     4     1     5