PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tetrabenzyl titanium
2892 Tetrabenzyl titanium
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ΔHf: 111.7 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Tetrabenzyl titanium
H=111.7 HR=NIST
Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.11643851 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.15356424 +1 116.4663433 +1 0.0000000 +0 1 2 0
C 2.15290020 +1 108.4804185 +1 114.1772412 +1 1 2 3
C 2.11510965 +1 106.1260851 +1 -120.3703703 +1 1 2 3
C 1.47248353 +1 88.3827843 +1 3.0851110 +1 2 1 3
C 1.47087178 +1 102.4163528 +1 -165.3366915 +1 3 1 2
C 1.47265630 +1 88.8802202 +1 -117.3598013 +1 5 1 2
C 1.47096484 +1 102.3155144 +1 -47.5043976 +1 4 1 2
C 1.40637302 +1 120.4611361 +1 90.8211870 +1 9 4 1
C 1.39098071 +1 120.5294753 +1 -178.6208446 +1 10 9 4
C 1.39437400 +1 120.3632880 +1 -0.8979694 +1 11 10 9
C 1.39343203 +1 119.5760164 +1 -0.9739999 +1 12 11 10
C 1.40520530 +1 120.9634747 +1 -90.4746668 +1 9 4 1
C 1.40981806 +1 120.8193681 +1 -90.1418167 +1 6 2 1
C 1.39192132 +1 120.5195681 +1 178.4736184 +1 15 6 2
C 1.39310779 +1 120.3704357 +1 0.9155799 +1 16 15 6
C 1.39467374 +1 119.7380149 +1 1.3986445 +1 17 16 15
C 1.41187176 +1 120.7388640 +1 91.4555421 +1 6 2 1
C 1.40512841 +1 120.9638371 +1 -89.6725240 +1 7 3 1
C 1.39191234 +1 120.5242214 +1 178.7374692 +1 20 7 3
C 1.39331061 +1 120.3802687 +1 0.7388408 +1 21 20 7
C 1.39458370 +1 119.5717436 +1 1.0317280 +1 22 21 20
C 1.40642930 +1 120.4571576 +1 91.6203550 +1 7 3 1
C 1.41147676 +1 120.7605458 +1 90.5337928 +1 8 5 1
C 1.39102414 +1 120.4474052 +1 -178.8773513 +1 25 8 5
C 1.39438876 +1 120.4055208 +1 -0.8519315 +1 26 25 8
C 1.39330331 +1 119.7443484 +1 -1.3056927 +1 27 26 25
C 1.40959391 +1 120.7853299 +1 -91.3255703 +1 8 5 1
H 1.10457375 +1 116.5519851 +1 -114.7858616 +1 2 1 3
H 1.10592265 +1 113.8008759 +1 120.3630786 +1 2 1 3
H 1.11156087 +1 107.9033922 +1 74.1161889 +1 3 1 2
H 1.10896555 +1 112.9453754 +1 -42.8621824 +1 3 1 2
H 1.10934205 +1 112.5535090 +1 74.6251181 +1 4 1 2
H 1.11104131 +1 108.4654551 +1 -168.3368710 +1 4 1 2
H 1.10477856 +1 116.5020170 +1 124.5520520 +1 5 1 2
H 1.10642043 +1 113.5378763 +1 -0.0199422 +1 5 1 2
H 1.08851811 +1 119.8025001 +1 2.0804051 +1 10 9 4
H 1.08815405 +1 119.8262013 +1 179.4331375 +1 11 10 9
H 1.08584711 +1 120.1672237 +1 179.7712131 +1 12 11 10
H 1.08831112 +1 119.8480312 +1 -178.5733557 +1 13 12 11
H 1.08822386 +1 120.0176123 +1 -2.1465260 +1 14 9 4
H 1.09434643 +1 120.2286034 +1 -3.6588006 +1 15 6 2
H 1.08892922 +1 119.6301146 +1 -179.4802810 +1 16 15 6
H 1.08687406 +1 120.1381132 +1 -179.2930351 +1 17 16 15
H 1.08836318 +1 119.7971417 +1 178.2342548 +1 18 17 16
H 1.09018862 +1 120.0182065 +1 3.1812370 +1 19 6 2
H 1.08818145 +1 120.0476546 +1 -2.1627924 +1 20 7 3
H 1.08830714 +1 119.7623153 +1 -179.5703719 +1 21 20 7
H 1.08577226 +1 120.2547893 +1 -179.6577128 +1 22 21 20
H 1.08816138 +1 119.7887154 +1 178.7032229 +1 23 22 21
H 1.08848527 +1 119.7672095 +1 1.9603640 +1 24 7 3
H 1.09031214 +1 120.0732886 +1 2.8237736 +1 25 8 5
H 1.08830378 +1 119.7864426 +1 179.4821483 +1 26 25 8
H 1.08682674 +1 120.1255283 +1 179.3911136 +1 27 26 25
H 1.08881659 +1 119.9960200 +1 -178.3044411 +1 28 27 26
H 1.09421669 +1 120.1495609 +1 -3.1518962 +1 29 8 5