PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
triethylarsine_dft
3979 Triethylarsine (DFT)
(Previous)
(Back)
(Next)
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