Accuracy

as(iii)as2c (asmeth)   4038 As(III)As2C (ASMETH)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4028 Arsenic, trimerAs3
  4029 As(III)S2C (MARSTA) (Geo)C5H9S3As3
  4030 As(III)S2C (MARSTA)C5H9S3As3
  4031 Arsenic, tetramerAs4
  4032 As(III)O2C (ASOXAD) (Geo)C2H4O4As4
  4033 As(III)O2C (ASOXAD)C2H4O4As4
  4034 Arsenic trioxide dimerO6As4
  4035 As4O6O6As4
  4036 As4O6 (Geo)O6As4
  4037 As(III)As2C (ASMETH) (Geo)C5H15As5
  4038 As(III)As2C (ASMETH) C5H15As5
  4039 Selenium, cationSe
  4040 Selenium, atomSe
  4041 Selenyl radicalHSe
  4042 Hydrogen selenide (Geo)H2Se
  4043 Hydrogen selenideH2Se
  4044 Selenium carbide (Geo)CSe
  4045 Methylselenium hydride (Geo)CH4Se
  4046 DimethylseleniumC2H6Se
  4047 Ethyl selanol (anti) (Geo)C2H6Se
  4048 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