PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)s2i2 (hgitur)
7963 Hg(II)S2I2 (HGITUR)
(Previous)
(Back)
(Next)
ΔHf: -10.5 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.
PM7
Hg(II)S2I2 (HGITUR)
H=-10.5 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Hg 2.64860181 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.65050560 +1 177.4173680 +1 0.0000000 +0 2 1 0
S 3.94577212 +1 149.1513288 +1 -96.1924402 +1 2 1 3
N 6.60748302 +1 37.6916290 +1 -104.1346387 +1 2 1 4
S 3.94688834 +1 31.1833142 +1 -3.8112732 +1 2 1 5
C 1.75650348 +1 139.3893053 +1 -5.0989046 +1 4 2 1
N 1.36581166 +1 121.7890338 +1 -12.8876564 +1 7 4 2
N 1.36523383 +1 121.4392209 +1 -179.9658472 +1 7 4 8
H 2.57797126 +1 79.0967972 +1 -166.2486754 +1 5 2 1
H 0.99632776 +1 149.1896744 +1 -8.9940960 +1 5 2 10
H 1.00506957 +1 94.2567375 +1 -168.0850097 +1 5 2 3
H 0.99651284 +1 124.7915711 +1 179.5201087 +1 8 7 4
H 1.00349396 +1 119.1382157 +1 179.8443165 +1 8 7 13
H 0.99622289 +1 124.8781695 +1 179.7310923 +1 9 7 4
H 1.00492456 +1 118.9646597 +1 -179.8808354 +1 9 7 15
H 1.69803812 +1 96.2699314 +1 4.8404950 +1 10 5 2
C 1.36531503 +1 25.1570414 +1 -169.9364693 +1 5 2 12
N 0.99687594 +1 64.2392190 +1 0.3314888 +1 10 5 17