PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)n3s3 (femwoj)
8196 Bi(III)N3S3 (FEMWOJ)
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ΔHf: 4.1 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
Bi(III)N3S3 (FEMWOJ)
H=4.1 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.69261837 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.70614598 +1 74.6209308 +1 0.0000000 +0 1 2 0
S 2.69085630 +1 94.0085181 +1 85.3536609 +1 1 2 3
N 2.71788694 +1 85.0245147 +1 168.2226062 +1 1 2 4
N 2.69953970 +1 167.7026455 +1 -144.1666163 +1 1 2 5
C 1.84113315 +1 101.0536142 +1 7.2387958 +1 2 1 3
C 1.49091592 +1 107.8941716 +1 22.8967853 +1 3 1 2
C 2.47704445 +1 85.2837402 +1 -84.1372099 +1 5 1 2
C 1.49010359 +1 109.6173397 +1 -26.1234914 +1 5 1 9
C 1.49074768 +1 108.6897063 +1 -4.7505336 +1 6 1 2
H 1.10260538 +1 109.0211629 +1 85.2556599 +1 7 2 1
H 1.10664115 +1 105.9488280 +1 114.6246120 +1 7 2 12
H 1.11763637 +1 108.5784953 +1 67.0191729 +1 8 3 1
H 1.11284166 +1 111.3004664 +1 116.4593529 +1 8 3 14
H 1.10545584 +1 144.3170089 +1 -144.7302919 +1 9 5 1
H 1.10618371 +1 90.0186725 +1 -119.2491590 +1 9 5 16
H 1.11363851 +1 111.2368995 +1 170.9214808 +1 10 5 1
H 1.11351900 +1 108.6165100 +1 116.5961821 +1 10 5 18
H 2.18334681 +1 93.2062247 +1 -75.1981784 +1 11 6 1
H 1.11719019 +1 108.6893706 +1 144.4096973 +1 11 6 20
H 1.11261135 +1 111.2902431 +1 116.5800749 +1 11 6 21
H 1.01342591 +1 107.6877177 +1 119.6220860 +1 3 1 8
H 1.01169926 +1 110.7376236 +1 118.5625660 +1 3 1 23
H 1.01637472 +1 103.4154853 +1 118.3447310 +1 5 1 10
H 1.01089585 +1 112.9770023 +1 117.0631325 +1 5 1 25
H 1.01393775 +1 106.8397612 +1 119.6620882 +1 6 1 11
H 1.01141320 +1 110.5406234 +1 118.0686698 +1 6 1 27
C 1.10249095 +1 40.7557588 +1 129.0789489 +1 20 11 6
H 1.10620040 +1 106.8869190 +1 120.1170654 +1 29 20 11
S 1.83862891 +1 97.3624319 +1 -109.1923593 +1 9 5 17