PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
al(iii)i2n2 (dimaal)
6180 Al(III)I2N2 (DIMAAL)
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ΔHf: -147.3 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.
PULAY PM7
Al(III)I2N2 (DIMAAL)
H=-147.3 HR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.56412513 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.57381036 +1 95.1598225 +1 0.0000000 +0 1 2 0
Al 2.97176920 +1 132.9610583 +1 -176.2007422 +1 1 2 3
N 1.98356895 +1 96.4922254 +1 18.4513079 +1 1 2 4
C 2.90350863 +1 48.9465085 +1 -106.0380129 +1 4 1 2
C 1.48574712 +1 130.6574953 +1 -4.1012589 +1 5 1 2
C 1.59324255 +1 84.8403037 +1 114.0051108 +1 5 1 7
I 2.52096833 +1 135.6586352 +1 -108.2412513 +1 4 1 6
I 2.53366270 +1 121.8846672 +1 168.0450721 +1 4 1 9
H 2.66910860 +1 90.8285055 +1 -84.5002264 +1 6 4 1
H 1.77702608 +1 100.2259311 +1 9.5903127 +1 11 6 4
H 1.79563475 +1 59.6980229 +1 -69.4449073 +1 12 11 6
H 1.10954516 +1 141.7893371 +1 -29.1490619 +1 6 4 11
H 1.16845268 +1 108.0587442 +1 153.6281313 +1 6 4 14
H 1.11089429 +1 77.1778717 +1 104.6165058 +1 6 4 15
H 1.10595630 +1 113.0854986 +1 54.5015738 +1 7 5 1
H 1.10732151 +1 112.1958766 +1 121.8377189 +1 7 5 17
H 1.11228220 +1 109.2181202 +1 118.7176541 +1 7 5 18
H 1.16123118 +1 111.1008557 +1 -18.2607649 +1 8 5 1
H 1.10545532 +1 111.3752470 +1 -119.0216713 +1 8 5 20
H 1.14350502 +1 110.7205583 +1 -120.7789305 +1 8 5 21
N 1.55441423 +1 39.8731764 +1 153.7283330 +1 6 4 16
C 1.10822476 +1 35.9017755 +1 38.8598500 +1 13 12 11