PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trimethyl yttrium
4547 Trimethyl yttrium(III) (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.
SHIFT=20 PM7
Trimethyl yttrium(III)
<Y-C> GR=PW91D <> <C-Y-C>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Y 2.37995100 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.58608208 +1 114.4823360 +1 0.0000000 +0 2 1 0
C 2.58447325 +1 122.3959254 +1 -179.9915589 +1 2 1 3
H 1.07200880 +1 107.9524988 +1 13.2278646 +1 1 2 3
H 1.07169563 +1 108.1634708 +1 120.3132513 +1 1 2 5
H 1.07191047 +1 107.7552580 +1 119.8469446 +1 1 2 6
H 1.06298835 +1 105.4778804 +1 8.4772585 +1 3 2 1
H 1.06291158 +1 105.9163361 +1 120.1244431 +1 3 2 8
H 1.06293540 +1 105.6896470 +1 119.9896856 +1 3 2 9
H 1.06331738 +1 106.1175370 +1 170.1712817 +1 4 2 1
H 1.06321465 +1 105.5845908 +1 120.1025170 +1 4 2 11
H 1.06316380 +1 105.6704785 +1 119.6805777 +1 4 2 12