Accuracy

be(ii)cl2 (etbecl)   2507 Be(II)Cl2 (ETBECL)

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    #  Species Formula
  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
  2509 Oxalyl chlorideC2O2Cl2
  2510 Oxalyl chloride (Geo)C2O2Cl2
  2511 Be(II)Cl2O2 (ETBECL01) (Geo)H20BeC8O2Cl2
  2512 Be(II)Cl2O2 (ETBECL01)H20BeC8O2Cl2
  2513 1,1-Dichloro-1-nitro-propaneC3H5NO2Cl2
  2514 B3O3HCl2HB3O3Cl2
  2515 Chlorine heptoxideO7Cl2
  2516 1,1',2,2'-Tetranitro-1,2-dichloroethaneC2N4O8Cl2
  2517 1,3-Dichloro-1,1,3,3-tetranitropropaneC3H2N4O8Cl2


ΔHf: -176.5 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.
  
 PULAY PM7
Be(II)Cl2 (ETBECL)
 H=-176.5 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Be     1.86236712 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     1.85388418 +1  130.3912622 +1    0.0000000 +0     2     1     0
  O     1.67199800 +1  119.4821212 +1 -166.7731061 +1     2     1     3
  C     1.45190323 +1  108.3356633 +1   15.4518350 +1     4     2     1
  C     1.44952872 +1   99.8348799 +1 -121.7446446 +1     4     2     5
  C     1.51324081 +1  107.7103289 +1  171.4055901 +1     5     4     2
  C     1.51236482 +1  110.9909745 +1   29.8501111 +1     6     4     2
  H     1.10427562 +1  110.8326779 +1  124.5927701 +1     5     4     7
  H     1.11425040 +1  101.8041150 +1  117.2759995 +1     5     4     9
  H     1.11546449 +1  100.6291076 +1 -120.2707018 +1     6     4     8
  H     1.10327040 +1  108.5499410 +1 -114.6827971 +1     6     4    11
  H     1.09583305 +1  113.1145724 +1   78.1380910 +1     7     5     4
  H     1.10040083 +1  110.8719157 +1  120.1707297 +1     7     5    13
  H     1.10150958 +1  111.3750394 +1  118.7003587 +1     7     5    14
  H     1.10345649 +1  110.7110875 +1  178.0057165 +1     8     6     4
  H     1.10280189 +1  113.1607551 +1 -118.4995117 +1     8     6    16
  H     1.11179158 +1  114.4696280 +1 -125.0449570 +1     8     6    17