PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ta(oet)4r
7285 Tantalum(V) (OEt)4 (Geo)
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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
Tantalum(V) (OEt)4
<Ta-O> GR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.93443000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.88478867 +1 92.4217998 +1 0.0000000 +0 1 2 0
O 1.88468807 +1 90.8424215 +1 -121.8459987 +1 1 2 3
O 1.88793249 +1 179.3841357 +1 60.9702396 +1 1 2 4
O 1.87619328 +1 88.7516395 +1 -119.0667451 +1 1 2 4
C 1.39146423 +1 177.3530855 +1 -113.2683435 +1 2 1 3
C 1.40884948 +1 151.6173705 +1 -23.2972023 +1 3 1 2
C 1.40479712 +1 157.1669332 +1 -26.5055153 +1 4 1 2
C 1.40409827 +1 159.5935071 +1 179.4297621 +1 5 1 6
C 1.40914580 +1 153.6308740 +1 -152.7753461 +1 6 1 2
H 1.09835856 +1 108.2231695 +1 -96.0840867 +1 7 2 3
H 1.09810823 +1 108.1313513 +1 120.0068454 +1 7 2 12
H 1.09817736 +1 108.1961429 +1 120.0622418 +1 7 2 13
H 1.09889828 +1 106.8716100 +1 -128.0715361 +1 8 3 2
H 1.09702643 +1 111.2093191 +1 120.8803346 +1 8 3 15
H 1.09988823 +1 105.7190634 +1 120.1346184 +1 8 3 16
H 1.09836303 +1 107.8240979 +1 -130.4566113 +1 9 4 5
H 1.10022416 +1 105.6422783 +1 119.2754729 +1 9 4 18
H 1.09689161 +1 110.3281173 +1 119.8530980 +1 9 4 19
H 1.09774244 +1 108.8109933 +1 -20.6888107 +1 10 5 4
H 1.09726071 +1 109.4312395 +1 120.9545538 +1 10 5 21
H 1.09962568 +1 105.8014039 +1 119.5914553 +1 10 5 22
H 1.09730194 +1 110.1624951 +1 74.0333124 +1 11 6 20
H 1.10092742 +1 104.7618376 +1 -119.4993566 +1 11 6 24
H 1.09759900 +1 108.6271921 +1 -119.0828101 +1 11 6 25