PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(pc)3(3-)r
5429 In(III)(pc)3(3-) (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=-3 SHIFT=80 PULAY PM7
In(III)(pc)3(3-)
<In-O> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.24405300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.23039748 +1 73.4220487 +1 0.0000000 +0 1 2 0
C 1.28409208 +1 115.7333560 +1 -0.0274943 +1 3 1 2
C 1.28314889 +1 115.3045192 +1 -0.0076965 +1 2 1 3
C 1.38821244 +1 122.9822719 +1 179.9777444 +1 4 3 1
C 1.41734641 +1 119.7810088 +1 179.9991597 +1 6 4 3
C 1.37409510 +1 120.9837267 +1 0.0200892 +1 7 6 4
C 1.38869607 +1 123.0512877 +1 179.9553754 +1 5 2 1
H 1.07394506 +1 120.0696788 +1 0.0613546 +1 6 4 3
H 1.07985101 +1 118.4153588 +1 -179.9723663 +1 7 6 4
H 1.07998890 +1 120.5763099 +1 -179.9811783 +1 8 7 6
H 1.07386421 +1 120.0468388 +1 0.1047306 +1 9 5 2
O 2.23090083 +1 92.3263094 +1 107.6662529 +1 1 2 3
O 2.23129317 +1 155.6767452 +1 54.1106525 +1 1 2 3
C 1.28386398 +1 115.4065168 +1 -0.2698185 +1 15 1 14
C 1.28403943 +1 115.4202781 +1 -159.6029220 +1 14 1 2
C 1.38835188 +1 123.0181843 +1 -179.8330312 +1 16 15 1
C 1.41709779 +1 119.7718144 +1 -179.9235802 +1 18 16 15
C 1.37408291 +1 121.0126099 +1 0.0263436 +1 19 18 16
C 1.38828203 +1 123.0153328 +1 179.8194128 +1 17 14 1
H 1.07394167 +1 120.0782186 +1 0.1562188 +1 18 16 15
H 1.07992480 +1 118.4031194 +1 -179.9827649 +1 19 18 16
H 1.07987207 +1 120.5927678 +1 -179.9892696 +1 20 19 18
H 1.07392121 +1 120.0827369 +1 0.1109863 +1 21 17 14
O 2.23100650 +1 107.6218511 +1 -87.2618632 +1 1 2 3
O 2.23161215 +1 91.7629250 +1 -160.6390563 +1 1 2 3
C 1.28376743 +1 115.4331640 +1 107.9433392 +1 27 1 2
C 1.28408450 +1 115.4393335 +1 -86.7642239 +1 26 1 2
C 1.38837634 +1 123.0311106 +1 179.9098975 +1 28 27 1
C 1.41709732 +1 119.7681842 +1 -179.9111938 +1 30 28 27
C 1.37412545 +1 121.0115885 +1 0.0083826 +1 31 30 28
C 1.38823916 +1 123.0254816 +1 -179.8493330 +1 29 26 1
H 1.07390256 +1 120.0747266 +1 0.1317688 +1 30 28 27
H 1.07993929 +1 118.4013504 +1 179.9986283 +1 31 30 28
H 1.07986921 +1 120.5910251 +1 179.9843634 +1 32 31 30
H 1.07395972 +1 120.0808444 +1 0.1720164 +1 33 29 26