PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

be(ii)cl2n2 (mecybc)   2499 Be(II)Cl2N2 (MECYBC)

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    #  Species Formula
  2489 trans-DichloroethyleneC2H2Cl2
  2490 1,1-DichloroethaneC2H4Cl2
  2491 1,1-Dichloroethane (Geo)C2H4Cl2
  2492 trans-1,2-DichloroethaneC2H4Cl2
  2493 trans-1,2-Dichloroethane (Geo)C2H4Cl2
  2494 1,2-DichloropropaneC3H6Cl2
  2495 1,2-DichlorobenzeneC6H4Cl2
  2496 1,3-DichlorobenzeneC6H4Cl2
  2497 1,4-DichlorobenzeneC6H4Cl2
  2498 Be(II)Cl2N2 (MECYBC) (Geo)H6BeC4N2Cl2
  2499 Be(II)Cl2N2 (MECYBC) H6BeC4N2Cl2
  2500 Be(II)Cl2N2 (VALHAS) (Geo)H22BeC8N2Cl2
  2501 Be(II)Cl2N2 (VALHAS)H22BeC8N2Cl2
  2502 Chlorine monoxideOCl2
  2503 Cl2O (Geo)OCl2
  2504 Carbonyl chlorideCOCl2
  2505 Carbonyl chloride (Geo)COCl2
  2506 MethoxydichloroboraneH3BCOCl2
  2507 Be(II)Cl2 (ETBECL) (Geo)H10BeC4OCl2
  2508 Be(II)Cl2 (ETBECL)H10BeC4OCl2
  2509 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