PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)(c6)(plus) (cuttug)
3790 Ga(III)(C6)(+) (CUTTUG)
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ΔHf: 126.5 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=1 PM7
Ga(III)(C6)(+) (CUTTUG)
H=126.5 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 3.15748058 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40027152 +1 79.9728774 +1 0.0000000 +0 2 1 0
C 1.49184513 +1 112.3592740 +1 -119.6591939 +1 2 1 3
C 1.49188228 +1 121.2312980 +1 -109.8141719 +1 3 2 1
C 2.43067439 +1 74.1948122 +1 -147.4147205 +1 2 1 4
C 1.40742832 +1 120.0235596 +1 -176.1417710 +1 3 2 5
C 1.40788006 +1 81.3306678 +1 29.7768593 +1 2 1 6
C 1.39920258 +1 119.9918478 +1 -0.2046732 +1 7 3 2
C 1.49156185 +1 151.3800621 +1 106.1296559 +1 6 2 1
C 1.49155894 +1 118.6839440 +1 177.0405391 +1 7 3 9
C 1.49177182 +1 118.8976881 +1 110.2413337 +1 8 2 1
C 1.49137911 +1 121.3752867 +1 176.9420194 +1 9 7 3
H 1.09779846 +1 113.5294045 +1 -47.3239062 +1 4 2 1
H 1.10793195 +1 109.6954631 +1 -118.8655034 +1 4 2 14
H 1.09922528 +1 114.1951772 +1 -118.5170464 +1 4 2 15
H 1.09843875 +1 113.1152086 +1 136.5043038 +1 5 3 2
H 1.09892411 +1 114.2426692 +1 -122.3470375 +1 5 3 17
H 1.10737909 +1 109.9439326 +1 -118.7082562 +1 5 3 18
H 1.09916466 +1 114.2122846 +1 -15.1441661 +1 10 6 2
H 1.10672366 +1 110.1503937 +1 119.0001497 +1 10 6 20
H 1.09907091 +1 112.8401580 +1 119.1516678 +1 10 6 21
H 1.09995951 +1 113.9858962 +1 168.0918328 +1 11 7 3
H 1.10668048 +1 110.0853458 +1 118.9348487 +1 11 7 23
H 1.09829810 +1 113.1389861 +1 119.3103274 +1 11 7 24
H 1.09987879 +1 113.9483317 +1 -164.6547666 +1 12 8 2
H 1.10711106 +1 109.8577580 +1 -118.7604313 +1 12 8 26
H 1.09783942 +1 113.4862683 +1 -119.1511068 +1 12 8 27
H 1.09901595 +1 112.9185648 +1 135.6390486 +1 13 9 7
H 1.10660759 +1 110.1476734 +1 119.2392122 +1 13 9 29
H 1.09959860 +1 114.0707918 +1 119.0733574 +1 13 9 30