PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c6h5-ch2-se-se-ch2-c6h5
4092 C6H5-CH2-Se-Se-CH2-C6H5
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ΔHf: 52.2 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
C6H5-CH2-Se-Se-CH2-C6H5
H=52.2 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39264535 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39344220 +1 120.1893163 +1 0.0000000 +0 2 1 0
C 1.39448486 +1 119.8152943 +1 -0.5874832 +1 3 2 1
C 1.39154975 +1 120.1973806 +1 0.5605961 +1 4 3 2
C 1.39994563 +1 120.1777057 +1 0.3345796 +1 5 4 3
C 1.47367412 +1 120.4105388 +1 177.4695479 +1 6 5 4
Se 1.96820217 +1 110.5925964 +1 -81.4292208 +1 7 6 5
Se 2.41617818 +1 101.2779395 +1 -61.7880601 +1 8 7 6
C 1.96611623 +1 102.5410701 +1 85.8274387 +1 9 8 7
C 1.47363907 +1 111.4766515 +1 53.4720274 +1 10 9 8
C 1.39874449 +1 120.0448054 +1 -94.9761540 +1 11 10 9
C 1.39946098 +1 120.4888620 +1 84.5275770 +1 11 10 9
C 1.39180558 +1 120.1323005 +1 -179.1269779 +1 13 11 10
C 1.39437358 +1 120.2063650 +1 0.0065472 +1 14 13 11
C 1.39367584 +1 119.8341449 +1 -0.2175343 +1 15 14 13
H 1.08831047 +1 119.8452287 +1 179.8044164 +1 1 2 3
H 1.08863727 +1 119.8148131 +1 -179.9231165 +1 2 1 3
H 1.08764593 +1 120.1174041 +1 179.5855347 +1 3 2 1
H 1.08889624 +1 119.9032581 +1 -179.5020266 +1 4 3 2
H 1.08831797 +1 119.9972604 +1 179.9382479 +1 5 4 3
H 1.08990742 +1 119.9123694 +1 -1.1882281 +1 12 11 10
H 1.08814012 +1 120.0650149 +1 -179.9153824 +1 16 15 14
H 1.08683439 +1 120.0510958 +1 179.8640853 +1 15 14 13
H 1.08784765 +1 119.8670509 +1 179.9437474 +1 14 13 11
H 1.08749042 +1 119.8867436 +1 0.5108871 +1 13 11 10
H 1.09548203 +1 113.7527454 +1 156.7436059 +1 7 6 5
H 1.09913872 +1 113.6171559 +1 33.3684844 +1 7 6 5
H 1.09883065 +1 102.5931922 +1 175.5438858 +1 10 9 8
H 1.09958756 +1 107.6074837 +1 -71.2661755 +1 10 9 8