PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
te(ii)s2i2 (fobbaz)
6131 Te(II)S2I2 (FOBBAZ)
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ΔHf: -1.7 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
Te(II)S2I2 (FOBBAZ)
H=-1.7 HR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.70342600 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.70184297 +1 98.4561016 +1 0.0000000 +0 1 2 0
S 2.41854117 +1 100.9112728 +1 -104.1690561 +1 1 2 3
N 2.73129439 +1 156.2728397 +1 161.6001220 +1 4 1 2
N 2.32932870 +1 64.6587137 +1 -29.6476739 +1 5 4 2
H 1.00770550 +1 85.6601167 +1 -179.9508470 +1 5 4 6
H 0.99731907 +1 157.9863115 +1 -168.9129328 +1 5 4 7
H 1.00792699 +1 150.4998882 +1 1.1539172 +1 6 5 4
H 0.99771404 +1 93.5108633 +1 177.9836267 +1 6 5 9
S 2.41889782 +1 101.0604074 +1 -151.3217359 +1 1 2 4
C 1.76729183 +1 178.8300492 +1 26.1067829 +1 11 1 2
N 1.35924296 +1 120.9614962 +1 108.1948767 +1 12 11 3
N 1.35940874 +1 121.0536232 +1 179.5309379 +1 12 11 13
H 1.00782885 +1 119.3348833 +1 -0.4699052 +1 13 12 11
H 0.99763150 +1 124.6643964 +1 179.9599932 +1 13 12 15
H 1.00751936 +1 119.3357872 +1 0.8947438 +1 14 12 11
H 0.99754587 +1 124.6498205 +1 179.0983279 +1 14 12 17
C 1.35974239 +1 33.6195361 +1 -11.6174876 +1 5 4 8