Accuracy

triethylarsine_dft   3977 Triethylarsine (DFT)

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    #  Species Formula
  3967 Arsenic, dicationAs
  3968 Arsenic, cationAs
  3969 Arsenic, atomAs
  3970 Arsine radical (Geo)H2As
  3971 ArsineH3As
  3972 Arsine (Geo)H3As
  3973 Trimethylarsine (Geo)C3H9As
  3974 TrimethylarsineC3H9As
  3975 As(V)C4(+) (MASINC10) (Geo)C4H12As
  3976 As(V)C4(+) (MASINC10)C4H12As
  3977 Triethylarsine (DFT) C6H15As
  3978 TriphenylarsineC18H15As
  3979 Arsenic nitrideNAs
  3980 AsH2-NH2H4NAs
  3981 AsH2-NH2 (Geo)H4NAs
  3982 As(III)C3 (CNMARS) (Geo)C3H6NAs
  3983 As(III)C3 (CNMARS)C3H6NAs
  3984 Arsenic tricyanide (Geo)C3N3As
  3985 As(V)C3O (ASOXCA) (Geo)C3H9OAs
  3986 As(V)C3O (ASOXCA)C3H9OAs
  3987 As(OH)3H3O3As


ΔHf: -16.2 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
Triethylarsine (DFT)
 H=-16.2 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53205460 +1    0.0000000 +0    0.0000000 +0     1     0     0
 As     2.01760791 +1  114.9490090 +1    0.0000000 +0     2     1     0
  C     2.01988525 +1   98.8047426 +1 -169.3813871 +1     3     2     1
  C     1.53190208 +1  115.0048101 +1   78.9454324 +1     4     3     2
  H     1.09868464 +1  110.0717796 +1  176.4725994 +1     5     4     3
  H     1.09782904 +1  112.7291563 +1   57.4377455 +1     5     4     3
  H     1.09683676 +1  112.6219113 +1  -64.5414565 +1     5     4     3
  H     1.10764544 +1  111.0314941 +1  -45.1757405 +1     4     3     2
  H     1.11114531 +1  107.4486087 +1 -159.5648548 +1     4     3     2
  C     2.01912444 +1  100.6943339 +1   91.1783842 +1     3     2     1
  H     1.10754227 +1  110.9441979 +1   66.5235658 +1     2     3     4
  H     1.11138811 +1  107.5626097 +1  -47.7641672 +1     2     3     4
  H     1.09845557 +1  110.0777100 +1  177.6714406 +1     1     2     3
  H     1.09763210 +1  112.6637010 +1   58.5534642 +1     1     2     3
  H     1.09716398 +1  112.5708565 +1  -63.3086390 +1     1     2     3
  C     1.53214728 +1  114.8677903 +1  -81.6305648 +1    11     3     2
  H     1.11090455 +1  107.5896992 +1  156.8154427 +1    11     3     2
  H     1.10770778 +1  111.0097560 +1   42.2870930 +1    11     3     2
  H     1.09849060 +1  110.0845355 +1 -176.7383046 +1    17    11     3
  H     1.09724346 +1  112.4853485 +1   64.3002928 +1    17    11     3
  H     1.09763522 +1  112.7332856 +1  -57.6001297 +1    17    11     3