Accuracy
diethylselenium
4053 Diethylselenium
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Geometry predicted using PM7
ΔHf: -21.9 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
Diethylselenium
H=-21.9 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51141987 +1 0.0000000 +0 0.0000000 +0 1 0 0
Se 1.97155728 +1 107.7262099 +1 0.0000000 +0 2 1 0
C 1.97168308 +1 97.7289089 +1 178.3431131 +1 3 2 1
C 1.51145034 +1 107.6811336 +1 178.3347478 +1 4 3 2
H 1.09937379 +1 111.0534850 +1 179.3928300 +1 5 4 3
H 1.09839159 +1 112.0464779 +1 59.8126604 +1 5 4 3
H 1.09840115 +1 112.0125786 +1 -61.0313034 +1 5 4 3
H 1.09272562 +1 107.6946043 +1 56.8553178 +1 4 3 2
H 1.09279615 +1 107.6284632 +1 -60.2255225 +1 4 3 2
H 1.09277113 +1 107.7024075 +1 56.8820682 +1 2 3 4
H 1.09284021 +1 107.6189918 +1 -60.1834260 +1 2 3 4
H 1.09932925 +1 111.0653030 +1 179.7673288 +1 1 2 3
H 1.09838470 +1 112.0263962 +1 60.1921902 +1 1 2 3
H 1.09841318 +1 112.0252923 +1 -60.6406506 +1 1 2 3