PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)s2br2 (peksut)
5397 Cd(II)S2Br2 (PEKSUT)
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ΔHf: -60.0 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)S2Br2 (PEKSUT)
H=-60.0 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.63810112 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.84548195 +1 87.2960685 +1 0.0000000 +0 1 2 0
S 2.50122089 +1 105.3682508 +1 90.7967729 +1 1 2 3
C 1.79768145 +1 93.3805312 +1 -57.3441970 +1 4 1 2
N 1.35184859 +1 119.0067341 +1 -108.5621002 +1 5 4 1
H 1.00846782 +1 122.0359714 +1 168.4329214 +1 6 5 4
H 1.01290664 +1 120.0523917 +1 -157.4450884 +1 6 5 7
N 1.34833736 +1 120.8572637 +1 -174.7270888 +1 5 4 6
H 1.00831950 +1 122.2447240 +1 -166.1680178 +1 9 5 4
H 1.01924887 +1 120.8153145 +1 160.2030345 +1 9 5 10
S 2.50101965 +1 105.5005893 +1 178.4805081 +1 1 2 4
C 1.79781413 +1 93.4325381 +1 57.7420809 +1 12 1 2
N 1.35190619 +1 118.9852255 +1 108.7531604 +1 13 12 1
H 1.00848793 +1 122.0366645 +1 -168.3973547 +1 14 13 12
H 1.01280270 +1 120.0573770 +1 157.4458530 +1 14 13 15
N 1.34827977 +1 120.8667036 +1 174.7387757 +1 13 12 14
H 1.00834549 +1 122.2450833 +1 166.2036602 +1 17 13 12
H 1.01917489 +1 120.8243502 +1 -160.2245633 +1 17 13 18