PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)n2i2 (znpydi)
6072 Zn(II)N2I2 (ZNPYDI)
(Previous)
(Back)
(Next)
ΔHf: 6.8 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
Zn(II)N2I2 (ZNPYDI)
H=6.8 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.62643170 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.62674812 +1 123.8853636 +1 0.0000000 +0 1 2 0
N 2.07011653 +1 107.8992231 +1 126.0135348 +1 1 2 3
C 1.35489410 +1 121.3070687 +1 16.9662584 +1 4 1 2
C 1.39798877 +1 122.4584871 +1 -177.9604374 +1 5 4 1
C 1.39249644 +1 119.0707966 +1 0.0525885 +1 6 5 4
C 1.39311176 +1 118.8538221 +1 -0.1395560 +1 7 6 5
C 1.35573368 +1 120.5585451 +1 -177.9101514 +1 4 1 5
N 2.07274180 +1 107.6210863 +1 108.2293143 +1 1 2 4
C 1.35502012 +1 121.1797729 +1 -18.0561979 +1 10 1 2
C 1.39802479 +1 122.4580169 +1 178.1282648 +1 11 10 1
C 1.39264190 +1 119.0725655 +1 -0.0758240 +1 12 11 10
C 1.39311235 +1 118.8478880 +1 0.1460211 +1 13 12 11
C 1.35568038 +1 120.6963112 +1 178.0639935 +1 10 1 11
H 1.10179238 +1 117.2479016 +1 179.6902379 +1 5 4 6
H 1.08886825 +1 120.0026740 +1 179.5597706 +1 6 5 7
H 1.09066762 +1 120.5938904 +1 179.7853133 +1 7 6 8
H 1.08878901 +1 120.8941457 +1 179.6488974 +1 8 7 6
H 1.10122992 +1 117.2228195 +1 -1.5544701 +1 9 4 1
H 1.10167458 +1 117.2636597 +1 -179.7099746 +1 11 10 12
H 1.08887716 +1 120.0012924 +1 -179.5577729 +1 12 11 13
H 1.09067565 +1 120.5992081 +1 -179.8097997 +1 13 12 14
H 1.08881528 +1 120.8882839 +1 -179.6614536 +1 14 13 12
H 1.10119273 +1 117.2291851 +1 1.4025541 +1 15 10 1