Accuracy
V(IV)S5 (CUSPOV)
3093 V(IV)S5 (CUSPOV)
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Geometry predicted using PM7
ΔHf: -28.8 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.
UHF PM7
V(IV)S5 (CUSPOV)
H=-28.8 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.15987679 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.39693699 +1 89.8411629 +1 0.0000000 +0 1 2 0
S 2.11326211 +1 97.6897347 +1 153.4087947 +1 1 2 3
S 2.11172894 +1 96.8497784 +1 108.1541683 +1 1 2 4
S 2.20595026 +1 133.6193062 +1 133.0915325 +1 1 2 5
C 1.88953318 +1 76.5915070 +1 -60.1533867 +1 2 1 3
C 1.51935338 +1 110.3869198 +1 79.1933611 +1 7 2 1
C 1.89126094 +1 79.1566409 +1 153.5893997 +1 4 1 2
C 1.53582202 +1 119.7832931 +1 -30.0221877 +1 9 4 1
H 1.12113940 +1 101.7940347 +1 -119.5463449 +1 9 4 10
H 1.11579737 +1 109.6283201 +1 -109.8362694 +1 9 4 11
H 1.12135350 +1 108.2463639 +1 -122.0141603 +1 10 9 4
H 1.11702314 +1 112.0275760 +1 -113.5140584 +1 10 9 13
H 1.13230424 +1 115.8399280 +1 -130.0327488 +1 7 2 8
H 1.11940076 +1 104.1279471 +1 -111.3276599 +1 7 2 15
H 1.11467581 +1 111.8914948 +1 65.4817349 +1 8 7 2
H 1.11142590 +1 111.5629319 +1 118.0514308 +1 8 7 17