PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)n3i2 (jaqruo)
6115 Cd(II)N3I2 (JAQRUO)
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ΔHf: -45.0 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
Cd(II)N3I2 (JAQRUO)
H=-45.0 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.77346701 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.76452219 +1 120.5278608 +1 0.0000000 +0 1 2 0
N 2.21495120 +1 101.6980699 +1 -116.2647194 +1 1 2 3
N 3.82490800 +1 119.4325203 +1 -64.9299201 +1 1 2 4
C 1.47689691 +1 153.4459235 +1 161.6846476 +1 5 1 2
C 1.48101038 +1 90.4140492 +1 -141.8622367 +1 5 1 4
C 1.54942192 +1 110.3529202 +1 -2.4828122 +1 7 5 1
N 1.51231426 +1 111.7345933 +1 -38.3858234 +1 8 7 5
H 1.03328162 +1 105.1194746 +1 104.5701016 +1 4 1 2
H 1.03013788 +1 106.9723913 +1 -113.4739320 +1 4 1 10
H 2.13705281 +1 100.3432470 +1 -149.6985629 +1 4 1 11
H 1.79007973 +1 65.9097726 +1 166.1859063 +1 12 4 1
H 2.16609635 +1 99.8433528 +1 114.2043057 +1 5 1 7
H 1.76697470 +1 65.2797380 +1 -34.8770625 +1 14 5 1
H 1.10353668 +1 109.3212266 +1 -36.9625380 +1 6 5 1
H 1.10042152 +1 114.5421983 +1 -121.7460656 +1 6 5 16
H 1.10380217 +1 109.2320737 +1 -121.7591899 +1 6 5 17
H 1.11402299 +1 108.2205009 +1 -119.4646208 +1 7 5 8
H 1.11099514 +1 113.4913706 +1 -117.5141264 +1 7 5 19
H 1.11608188 +1 110.4288015 +1 121.7221654 +1 8 7 9
H 1.11094657 +1 109.5444774 +1 116.0208181 +1 8 7 21
H 1.03772492 +1 108.4410220 +1 -7.9832081 +1 9 8 7
H 1.02859697 +1 109.8326309 +1 -117.6959897 +1 9 8 23
C 1.11348270 +1 37.3440344 +1 36.7497127 +1 15 14 5
C 1.11733985 +1 42.1011099 +1 -34.8805670 +1 12 4 13