PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(pc)3(3-)
5428 In(III)(pc)3(3-)
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ΔHf: -153.1 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=-3 SHIFT=80 PULAY PM7
In(III)(pc)3(3-)
H=-153.1 HR=PW91D
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.67252157 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.28400155 +1 62.2822600 +1 0.0000000 +0 2 1 0
C 1.28371212 +1 62.2962422 +1 -0.0243671 +1 1 2 3
C 1.38828940 +1 123.0508168 +1 179.9074213 +1 3 2 1
C 1.41718377 +1 119.7497805 +1 -179.9805140 +1 5 3 2
C 1.37406200 +1 121.0129409 +1 0.0125643 +1 6 5 3
C 1.38834163 +1 123.0630374 +1 179.9362861 +1 4 1 2
H 1.07386539 +1 120.0783417 +1 -179.9486477 +1 5 3 6
H 1.07998148 +1 118.4115405 +1 -179.9941931 +1 6 5 7
H 1.07992215 +1 120.5661593 +1 -179.9704420 +1 7 6 5
H 1.07395121 +1 120.0754947 +1 0.0905269 +1 8 4 1
O 3.59481780 +1 59.6885797 +1 137.0483656 +1 2 1 3
O 2.67510388 +1 59.3120014 +1 136.4288578 +1 13 2 1
C 1.28364935 +1 62.2368849 +1 136.7842428 +1 14 13 2
C 1.28438766 +1 108.5054345 +1 39.6388979 +1 13 2 14
C 1.38851016 +1 123.0420493 +1 179.9707845 +1 15 14 13
C 1.41704587 +1 119.7951156 +1 -179.9416190 +1 17 15 14
C 1.37415527 +1 121.0143809 +1 0.0520556 +1 18 17 15
C 1.38823478 +1 122.9845647 +1 141.7010852 +1 16 13 2
H 1.07390167 +1 120.0270439 +1 -179.9025338 +1 17 15 18
H 1.08001692 +1 118.4144637 +1 179.9355206 +1 18 17 19
H 1.07987904 +1 120.5829095 +1 179.9434947 +1 19 18 17
H 1.07397274 +1 120.0823160 +1 0.0953382 +1 20 16 13
In 2.23334770 +1 53.1019972 +1 179.8092995 +1 14 13 15
O 2.23192532 +1 91.2040894 +1 -159.7462440 +1 25 14 13
O 2.23184531 +1 108.1787786 +1 73.1053085 +1 25 14 26
C 1.28372876 +1 115.4852890 +1 -86.0308445 +1 27 25 14
C 1.28378334 +1 115.4744883 +1 108.9198221 +1 26 25 14
C 1.38834823 +1 123.0609406 +1 -179.7825199 +1 28 27 25
C 1.41716696 +1 119.7672730 +1 179.8982907 +1 30 28 27
C 1.37413111 +1 121.0238796 +1 0.0304787 +1 31 30 28
C 1.38821843 +1 123.0444368 +1 179.6690168 +1 29 26 25
H 1.07387522 +1 120.0646211 +1 -179.8592963 +1 30 28 31
H 1.07995868 +1 118.3993001 +1 179.9985098 +1 31 30 32
H 1.07988342 +1 120.5825537 +1 -179.9894903 +1 32 31 30
H 1.07390881 +1 120.0948979 +1 0.0509311 +1 33 29 26