PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(en)3
3721 Zn(II)(En)3
(Previous)
(Back)
(Next)
ΔHf: 266.5 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=2 PM7
Zn(II)(En)3
H=266.5 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.17084361 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.17286295 +1 82.1118769 +1 0.0000000 +0 1 2 0
N 2.17272852 +1 91.5803864 +1 94.3178345 +1 1 2 3
N 2.17177870 +1 170.9206601 +1 -45.7617117 +1 1 2 4
N 2.17008949 +1 92.1795696 +1 -173.6153665 +1 1 2 3
N 2.17133594 +1 94.9180139 +1 82.2855012 +1 1 2 6
C 1.49838158 +1 107.4677064 +1 14.6133994 +1 3 1 2
C 1.49834547 +1 107.4725611 +1 14.7901396 +1 2 1 3
C 1.49835958 +1 107.4894809 +1 60.9040011 +1 5 1 2
C 1.49840457 +1 107.4206792 +1 -158.6405960 +1 4 1 2
C 1.49839255 +1 107.4849424 +1 -76.9441695 +1 7 1 2
C 1.49819843 +1 107.4609374 +1 109.5009378 +1 6 1 2
H 1.11380459 +1 109.1550998 +1 79.8973241 +1 8 3 1
H 1.11386066 +1 109.1482042 +1 79.7484067 +1 9 2 1
H 1.11382191 +1 109.1563850 +1 79.8946854 +1 10 5 1
H 1.11381358 +1 109.1452861 +1 79.7108751 +1 11 4 1
H 1.11387751 +1 109.1481084 +1 79.8913015 +1 12 7 1
H 1.11379578 +1 109.1687939 +1 79.7187398 +1 13 6 1
H 1.11737267 +1 112.1193328 +1 117.1808316 +1 13 6 19
H 1.11743051 +1 112.1140278 +1 117.1514141 +1 8 3 14
H 1.11733697 +1 112.1218615 +1 117.1757483 +1 12 7 18
H 1.11739227 +1 112.1089970 +1 117.1453484 +1 9 2 15
H 1.11741043 +1 112.1116830 +1 117.1272110 +1 10 5 16
H 1.11733645 +1 112.1199317 +1 117.1654380 +1 11 4 17
H 1.02077604 +1 111.9921962 +1 120.8479770 +1 2 1 9
H 1.02062217 +1 111.9909464 +1 120.8318664 +1 3 1 8
H 1.02072174 +1 112.0110821 +1 120.8475999 +1 5 1 10
H 1.02070246 +1 112.0935377 +1 120.8372505 +1 4 1 11
H 1.02063920 +1 111.9896128 +1 120.8926192 +1 6 1 13
H 1.02070007 +1 112.0279600 +1 120.8928748 +1 7 1 12
H 1.02062518 +1 110.8723129 +1 118.8716452 +1 2 1 26
H 1.02064106 +1 110.7819176 +1 118.8658249 +1 7 1 31
H 1.02064137 +1 110.8739267 +1 118.9009875 +1 3 1 27
H 1.02064934 +1 110.8559550 +1 118.9447333 +1 4 1 29
H 1.02066083 +1 110.8660120 +1 118.8824417 +1 5 1 28
H 1.02067971 +1 110.8091857 +1 118.8443504 +1 6 1 30