Accuracy

be(ii)cl2o2 (etbecl01)   2512 Be(II)Cl2O2 (ETBECL01)

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    #  Species Formula
  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
  2518 DichlorofluorboraneBFCl2
  2519 FluorodichloromethaneHCFCl2
  2520 Dichlorodifluoromethane (Geo)CF2Cl2
  2521 DifluorodichloromethaneCF2Cl2
  2522 1,2-Dichloro 1,1,2,2-tetrafluoroethaneC2F4Cl2


ΔHf: -253.1 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)Cl2O2 (ETBECL01)
 H=-253.1 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     1.90527510 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     1.90606962 +1  120.9041083 +1    0.0000000 +0     1     2     0
  O     1.72415791 +1  111.2560490 +1  127.5984073 +1     1     2     3
  C     1.44516639 +1  107.1207217 +1   40.1721436 +1     4     1     2
  C     1.51846782 +1  107.9725076 +1  158.9172497 +1     5     4     1
  H     3.41741441 +1   95.5733154 +1 -107.6101353 +1     4     1     5
  H     1.76973111 +1   52.9031211 +1   75.0869960 +1     7     4     1
  H     1.76426109 +1   59.7444549 +1  -68.4895005 +1     8     7     4
  H     2.05365723 +1  141.0555023 +1  -11.9910236 +1     4     1     7
  H     1.80827101 +1   61.5074692 +1  -50.1876729 +1    10     4     1
  H     1.10543733 +1  110.4771146 +1  124.2180496 +1     5     4     6
  H     1.11144857 +1  103.3890014 +1  117.1381728 +1     5     4    12
  H     1.09821929 +1  110.7589618 +1 -163.4224180 +1     6     5     4
  H     1.09629576 +1  112.5642259 +1 -119.8733103 +1     6     5    14
  H     1.09840661 +1  111.3343837 +1 -120.7174499 +1     6     5    15
  O     1.72407427 +1  107.8492914 +1  102.9807151 +1     1     2     4
  C     1.44585254 +1  110.2484192 +1   48.5099813 +1    17     1     2
  C     1.44562814 +1  107.1795295 +1  125.7482632 +1    17     1    18
  C     1.50982881 +1  113.6457787 +1   47.7295936 +1    18    17     1
  H     1.10458768 +1  106.5040146 +1  124.6334200 +1    18    17    20
  H     1.11248786 +1  101.0934095 +1  114.1371949 +1    18    17    21
  C     1.51815705 +1  107.9728716 +1  159.0377287 +1    19    17     1
  H     1.10529788 +1  110.4431036 +1  124.2972837 +1    19    17    23
  H     1.11160179 +1  103.2997500 +1  117.0743587 +1    19    17    24
  H     1.09817788 +1  111.0317619 +1  174.6554711 +1    20    18    17
  H     1.09828653 +1  113.0040578 +1 -120.7497794 +1    20    18    26
  H     1.10613087 +1  112.6575935 +1 -120.6812369 +1    20    18    27
  H     1.09830050 +1  110.7222246 +1 -164.1816307 +1    23    19    17
  H     1.09638955 +1  112.5687073 +1 -119.8454288 +1    23    19    29
  H     1.09835600 +1  111.3661356 +1 -120.7259513 +1    23    19    30
  C     1.09834299 +1   36.3339063 +1   39.8366368 +1     8     7     9
  C     1.10482831 +1   42.4796256 +1   38.8590150 +1    10     4    11