PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)ic2as(plus) (farrar)
5952 As(V)IC2As(+) (FARRAR)
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ΔHf: 153.8 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)IC2As(+) (FARRAR)
H=153.8 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
As 2.38776929 +1 0.0000000 +0 0.0000000 +0 1 0 0
As 2.56897121 +1 115.4454086 +1 0.0000000 +0 2 1 0
C 1.91441246 +1 106.8642654 +1 122.8783555 +1 2 1 3
C 1.91465826 +1 106.8306543 +1 114.1847074 +1 2 1 4
C 1.93949299 +1 102.1895674 +1 -54.5018678 +1 3 2 1
C 1.93944601 +1 102.2221315 +1 107.2595622 +1 3 2 6
H 1.11408040 +1 112.3999537 +1 175.2794400 +1 4 2 1
H 1.11225690 +1 114.7089040 +1 -118.8988611 +1 4 2 8
H 1.11110600 +1 114.4330889 +1 -121.1338323 +1 4 2 9
H 1.11397726 +1 112.4242678 +1 -176.2145296 +1 5 2 1
H 1.11225367 +1 114.6634675 +1 118.9255270 +1 5 2 11
H 1.11103646 +1 114.4466058 +1 121.1049107 +1 5 2 12
H 1.11671142 +1 109.2144660 +1 177.3698543 +1 6 3 2
H 1.10754165 +1 113.4468760 +1 116.5547328 +1 6 3 14
H 1.10362245 +1 118.0924032 +1 124.8400030 +1 6 3 15
H 1.11668236 +1 109.2425821 +1 -176.9311521 +1 7 3 2
H 1.10763293 +1 113.3890771 +1 -116.5613147 +1 7 3 17
H 1.10360151 +1 118.1252970 +1 -124.8247657 +1 7 3 18