Accuracy
Cr(III)O3(1plus) (BAPWIZ) r
3176 Cr(III)O3(1+) (BAPWIZ) (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.
CHARGE=1 UHF QUARTET RELSCF=10 PM7
Cr(III)O3(1+) (BAPWIZ)
<Cr-O> GR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94000500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.90848221 +1 89.0927543 +1 0.0000000 +0 1 2 0
O 1.91724324 +1 94.9347328 +1 175.2226299 +1 1 2 3
O 1.88826149 +1 91.3340696 +1 89.2763538 +1 1 2 4
O 2.10432265 +1 91.5826093 +1 -179.0569987 +1 1 2 5
O 2.09939171 +1 85.1597508 +1 179.1525113 +1 1 6 2
C 2.32763766 +1 162.5785079 +1 35.8541080 +1 2 1 3
C 1.27287114 +1 128.3115584 +1 -19.1225744 +1 2 1 8
C 1.39858260 +1 122.9620972 +1 -10.3709103 +1 9 2 1
C 1.27642552 +1 129.2424491 +1 -20.1218901 +1 3 1 2
C 1.48822791 +1 115.1470713 +1 -164.5735480 +1 11 3 1
C 2.33645255 +1 161.5085629 +1 46.0710665 +1 4 1 2
C 1.27411568 +1 128.9230864 +1 25.9007860 +1 4 1 13
C 1.40004116 +1 122.0686385 +1 15.1089050 +1 14 4 1
C 1.27873808 +1 129.6471072 +1 -76.8708167 +1 5 1 2
C 1.48761003 +1 114.4892404 +1 168.0095497 +1 16 5 1
H 1.10372809 +1 120.4157106 +1 53.3902297 +1 8 2 1
H 1.10326440 +1 126.3762277 +1 -148.5737323 +1 8 2 18
H 1.10418246 +1 82.4004087 +1 -106.1036792 +1 8 2 19
H 1.09146846 +1 117.5376497 +1 179.3259555 +1 10 9 2
H 1.10459394 +1 111.0197328 +1 114.7729986 +1 12 11 3
H 1.10335106 +1 112.2399258 +1 -119.6632481 +1 12 11 22
H 1.10292505 +1 111.9166870 +1 -121.0078181 +1 12 11 23
H 1.10358485 +1 83.0989778 +1 -153.3530632 +1 13 4 1
H 1.10523148 +1 117.3486505 +1 105.3467694 +1 13 4 25
H 1.10248493 +1 129.1620022 +1 147.4775443 +1 13 4 26
H 1.10379189 +1 111.3951006 +1 -119.8915188 +1 17 16 5
H 1.10403138 +1 111.6059530 +1 -119.4167205 +1 17 16 28
H 0.97368759 +1 122.9982343 +1 66.8429063 +1 6 1 2
H 0.97128959 +1 126.7216918 +1 -156.7515918 +1 6 1 30
H 0.97419800 +1 122.8380422 +1 156.0215238 +1 7 1 4
H 0.97140147 +1 126.7494277 +1 -156.3323234 +1 7 1 32
H 1.10435592 +1 112.1652238 +1 -120.3793056 +1 17 16 29
H 1.09119959 +1 117.7342976 +1 178.3690420 +1 15 14 4