Accuracy
as(v)c4(plus) (masinc10)
3976 As(V)C4(+) (MASINC10)
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Geometry predicted using PM7
ΔHf: 135.1 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.
CHARGE=1 PM7
As(V)C4(+) (MASINC10)
H=135.1 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.88900093 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.88896347 +1 109.4718693 +1 0.0000000 +0 1 2 0
C 1.88911619 +1 109.4699024 +1 -119.9486727 +1 1 2 3
C 1.88883696 +1 109.4776595 +1 -120.0017903 +1 1 2 4
H 1.11409972 +1 114.2184663 +1 52.9304303 +1 2 1 3
H 1.11407094 +1 114.1875153 +1 120.1115115 +1 2 1 6
H 1.11419619 +1 114.1660608 +1 119.9713779 +1 2 1 7
H 1.11413472 +1 114.1875189 +1 -67.0372123 +1 3 1 2
H 1.11416957 +1 114.1790100 +1 -119.8938232 +1 3 1 9
H 1.11405198 +1 114.2099961 +1 -119.9916601 +1 3 1 10
H 1.11411291 +1 114.1928476 +1 51.6465367 +1 4 1 2
H 1.11419569 +1 114.1695401 +1 -119.8707290 +1 4 1 12
H 1.11400128 +1 114.2181320 +1 -119.9911454 +1 4 1 13
H 1.11410173 +1 114.1950245 +1 53.7907248 +1 5 1 2
H 1.11405897 +1 114.2017705 +1 120.0811309 +1 5 1 15
H 1.11419502 +1 114.1878959 +1 119.9976371 +1 5 1 16