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

as(iii)as2c (asmeth)   4040 As(III)As2C (ASMETH)

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    #  Species Formula
  4030 Arsenic, trimerAs3
  4031 As(III)S2C (MARSTA) (Geo)C5H9S3As3
  4032 As(III)S2C (MARSTA)C5H9S3As3
  4033 Arsenic, tetramerAs4
  4034 As(III)O2C (ASOXAD) (Geo)C2H4O4As4
  4035 As(III)O2C (ASOXAD)C2H4O4As4
  4036 Arsenic trioxide dimerO6As4
  4037 As4O6O6As4
  4038 As4O6 (Geo)O6As4
  4039 As(III)As2C (ASMETH) (Geo)C5H15As5
  4040 As(III)As2C (ASMETH) C5H15As5
  4041 Selenium, cationSe
  4042 Selenium, atomSe
  4043 Selenyl radicalHSe
  4044 Hydrogen selenide (Geo)H2Se
  4045 Hydrogen selenideH2Se
  4046 Selenium carbide (Geo)CSe
  4047 Methylselenium hydride (Geo)CH4Se
  4048 DimethylseleniumC2H6Se
  4049 Ethyl selanol (anti) (Geo)C2H6Se
  4050 Dimethylselenium (Geo)C2H6Se


ΔHf: 19.7 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
As(III)As2C (ASMETH)
 H=19.7 HR=PW91D
 As     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.49113885 +1    0.0000000 +0    0.0000000 +0     1     0     0
 As     2.48888647 +1  106.3199503 +1    0.0000000 +0     2     1     0
 As     2.48913090 +1  105.3429365 +1   26.0236518 +1     3     2     1
 As     2.49058775 +1  106.3185202 +1  -26.1217061 +1     4     3     2
  C     1.98479682 +1  103.9071142 +1   97.2869262 +1     1     2     3
  C     1.98864402 +1  102.6998133 +1  107.0634269 +1     2     1     3
  C     1.98993121 +1  102.3895848 +1 -106.6950035 +1     3     2     4
  C     1.98867379 +1  102.3023659 +1  107.3084082 +1     4     3     5
  C     1.98490888 +1  103.8810995 +1  -96.9977584 +1     5     4     3
  H     1.09784462 +1  116.2108702 +1  -56.5492224 +1     6     1     2
  H     1.10250676 +1  110.3590097 +1 -121.3573422 +1     6     1    11
  H     1.10351345 +1  110.4654149 +1 -117.4134426 +1     6     1    12
  H     1.10339895 +1  110.3390066 +1 -175.7176707 +1     7     2     1
  H     1.09818520 +1  116.9476733 +1  121.7020870 +1     7     2    14
  H     1.10396892 +1  110.0191075 +1  121.2263405 +1     7     2    15
  H     1.10372015 +1  110.1688976 +1  176.4429441 +1     8     3     2
  H     1.09822117 +1  116.8500097 +1 -121.4241875 +1     8     3    17
  H     1.10364062 +1  110.2588387 +1 -121.4615108 +1     8     3    18
  H     1.10352065 +1  110.2139850 +1   67.1749803 +1     9     4     3
  H     1.10401102 +1  110.1148308 +1  117.0175319 +1     9     4    20
  H     1.09811091 +1  116.9892804 +1  121.2730637 +1     9     4    21
  H     1.10348235 +1  110.4482385 +1  -65.3459686 +1    10     5     4
  H     1.10257980 +1  110.3524945 +1 -117.3302644 +1    10     5    23
  H     1.09775060 +1  116.2406683 +1 -121.3107546 +1    10     5    24