Accuracy
Sc(III)(Acac)3 (ACACSC)
2820 Sc(III)(Acac)3 (ACACSC)
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Geometry predicted using PM7
ΔHf: -427.0 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.
PM7
Sc(III)(Acac)3 (ACACSC)
H=-427.0 HR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.12800889 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.12616580 +1 84.9459486 +1 0.0000000 +0 1 2 0
C 3.07988958 +1 111.5114757 +1 88.3874198 +1 1 2 3
C 3.44282732 +1 91.0443023 +1 135.2806624 +1 1 2 4
C 2.36216185 +1 100.0812430 +1 1.1029688 +1 3 1 2
C 1.39610528 +1 92.8753560 +1 -179.7681283 +1 4 1 2
C 1.39568673 +1 63.2206105 +1 87.4620660 +1 5 1 2
C 1.26056341 +1 128.8349906 +1 0.5526064 +1 3 1 6
C 1.39564092 +1 126.4289168 +1 1.0389308 +1 7 4 1
C 1.49864594 +1 120.5819546 +1 179.9333953 +1 8 5 1
C 1.49881269 +1 113.9511024 +1 178.8502556 +1 9 3 1
C 1.49890904 +1 120.5138566 +1 179.5073456 +1 10 7 4
H 2.84061757 +1 106.7081106 +1 -160.8651929 +1 5 1 8
H 3.04162941 +1 153.6982016 +1 -46.0213495 +1 2 1 3
H 1.77653022 +1 71.6416987 +1 -96.3831201 +1 14 5 1
H 1.77335962 +1 52.5018623 +1 -165.5749484 +1 15 2 1
H 1.77443289 +1 93.1438501 +1 56.9360035 +1 14 5 16
H 1.77652494 +1 74.0909767 +1 -64.1838400 +1 15 2 17
H 1.08782469 +1 73.2083041 +1 -179.7950372 +1 5 14 1
H 1.08777996 +1 142.5547562 +1 179.0633464 +1 6 3 1
H 1.08768204 +1 116.7608304 +1 179.7611958 +1 7 4 10
H 1.09837360 +1 111.2266692 +1 120.4442867 +1 12 9 3
H 1.09823922 +1 111.1386786 +1 62.3418582 +1 13 10 7
H 1.09812609 +1 111.3098788 +1 -120.3527565 +1 13 10 24
H 1.10286533 +1 111.1817745 +1 -119.7488293 +1 12 9 23
H 1.10279663 +1 111.1812011 +1 -119.8919347 +1 13 10 25
O 2.12856589 +1 92.8686269 +1 -42.4822765 +1 1 2 5
O 1.25999863 +1 32.5859152 +1 178.8656214 +1 4 1 7
O 1.26056322 +1 125.4385583 +1 179.8722998 +1 8 5 11
O 1.26041712 +1 125.4946116 +1 -179.9865615 +1 10 7 13
H 2.15478552 +1 149.8726689 +1 -53.3107846 +1 4 1 29
H 1.77532418 +1 65.7929562 +1 74.6597668 +1 32 4 1
H 1.77504790 +1 60.0455401 +1 74.8197344 +1 33 32 4
H 1.10285805 +1 111.1972074 +1 179.0787346 +1 11 8 5
H 1.09857378 +1 111.1245458 +1 119.6296533 +1 11 8 35
H 1.09797942 +1 111.3270971 +1 120.3481509 +1 11 8 36
H 1.09814640 +1 111.2117216 +1 -119.8763311 +1 12 9 26
C 1.09799112 +1 36.0255733 +1 66.9158498 +1 16 14 5
C 1.10259143 +1 36.2630229 +1 -54.8357736 +1 17 15 2
C 1.10268878 +1 36.1362855 +1 -37.7331464 +1 33 32 34
C 1.25998108 +1 128.7852317 +1 87.9629585 +1 28 1 2
C 1.26012695 +1 128.8332434 +1 44.2977015 +1 2 1 15